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ENAMINE-ZINC00176463

 MMsINC code: MMs01226194
Type: Neutral
Formula: C16H10ClNO2
SMILES:   Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccccc1
InChI:   InChI=1/C16H10ClNO2/c17-13-8-4-7-12(10-13)15-18-14(16(19)20-15)9-11-5-2-1-3-6-11/h1-10H/b14-9-

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Potential Energy
Epot(MMFF94)=78.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.714 g/mol  logS: -5.7913  SlogP: 3.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000478733  Sterimol/B1: 2.12749  Sterimol/B2: 2.25556  Sterimol/B3: 3.72406
  Sterimol/B4: 7.85052  Sterimol/L: 14.8296 
 
 Surface and Volume Properties
  Accessible surface: 497.812  Positive charged surface: 214.688  Negative charged surface: 283.125  Volume: 256.625
  Hydrophobic surface: 418.201  Hydrophilic surface: 79.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.