91810630
  -OEChem-02201919093D

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   -1.3152   -0.2638   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSJIQXMQDMIROR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=CC=C1OCC(O)CN1CCN(CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O5/c1-22-14-4-2-3-5-15(14)23-12-13(19)10-17-6-8-18(9-7-17)11-16(20)21/h2-5,13,19H,6-12H2,1H3,(H,20,21)

> <INCHI_KEY>
VSJIQXMQDMIROR-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O5

> <MOLECULAR_WEIGHT>
324.377

> <EXACT_MASS>
324.168521881

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89359841137855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-2.1682315137825943

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.078737983936447

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.04518447531953

> <JCHEM_PKA_STRONGEST_BASIC>
7.125265837608467

> <JCHEM_POLAR_SURFACE_AREA>
82.47000000000001

> <JCHEM_REFRACTIVITY>
85.10070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$