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KEYORGANICS-ZINC01395041

 MMsINC code: MMs02102482
Type: Neutral
Formula: C20H13ClN2O2
SMILES:   Clc1ccc(-n2ncc(c2)C(=O)c2ccc3c(cccc3)c2O)cc1
InChI:   InChI=1/C20H13ClN2O2/c21-15-6-8-16(9-7-15)23-12-14(11-22-23)19(24)18-10-5-13-3-1-2-4-17(13)20(18)25/h1-12,25H

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Potential Energy
Epot(MMFF94)=99.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.789 g/mol  logS: -5.86182  SlogP: 4.6155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583112  Sterimol/B1: 2.8544  Sterimol/B2: 3.17329  Sterimol/B3: 4.27523
  Sterimol/B4: 5.24441  Sterimol/L: 19.4581 
 
 Surface and Volume Properties
  Accessible surface: 591.944  Positive charged surface: 260.225  Negative charged surface: 322.367  Volume: 317.375
  Hydrophobic surface: 493.098  Hydrophilic surface: 98.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.