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NCID-ZINC01598357

 MMsINC code: MMs02251922
Type: Neutral
Formula: C14H9Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=N\c1ccccc1C(O)=O
InChI:   InChI=1/C14H9Cl2NO2/c15-10-6-5-9(12(16)7-10)8-17-13-4-2-1-3-11(13)14(18)19/h1-8H,(H,18,19)/b17-8+

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Potential Energy
Epot(MMFF94)=72.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.137 g/mol  logS: -4.7476  SlogP: 4.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531257  Sterimol/B1: 3.18966  Sterimol/B2: 3.4367  Sterimol/B3: 3.52423
  Sterimol/B4: 6.15593  Sterimol/L: 15.2712 
 
 Surface and Volume Properties
  Accessible surface: 481.106  Positive charged surface: 224.887  Negative charged surface: 256.219  Volume: 250.25
  Hydrophobic surface: 391.419  Hydrophilic surface: 89.687
 
 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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Ions/Tautomers related molecules


MMs02251923
NCID-ZINC01598357