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CHEMSTAR-ZINC01479750

 MMsINC code: MMs01078688
Type: Tautomer
Formula: C14H11ClN2O2
SMILES:   Clc1ccc(cc1)\C=N/NC(=O)c1ccccc1O
InChI:   InChI=1/C14H11ClN2O2/c15-11-7-5-10(6-8-11)9-16-17-14(19)12-3-1-2-4-13(12)18/h1-9,18H,(H,17,19)/b16-9-

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Potential Energy
Epot(MMFF94)=120.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.707 g/mol  logS: -3.91049  SlogP: 2.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251475  Sterimol/B1: 2.097  Sterimol/B2: 3.41372  Sterimol/B3: 3.4212
  Sterimol/B4: 6.43416  Sterimol/L: 14.0653 
 
 Surface and Volume Properties
  Accessible surface: 479.948  Positive charged surface: 234.216  Negative charged surface: 245.733  Volume: 245.75
  Hydrophobic surface: 357.49  Hydrophilic surface: 122.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01078687
CHEMSTAR-ZINC01479750