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PUBCHEM-ZINC00575933

 MMsINC code: MMs02708324
Type: Neutral
Formula: C11H8ClNO
SMILES:   Clc1ccc(\N=C\c2occc2)cc1
InChI:   InChI=1/C11H8ClNO/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-8H/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.644 g/mol  logS: -3.79548  SlogP: 3.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222461  Sterimol/B1: 2.43565  Sterimol/B2: 2.75097  Sterimol/B3: 3.41388
  Sterimol/B4: 4.05017  Sterimol/L: 14.7489 
 
 Surface and Volume Properties
  Accessible surface: 413.625  Positive charged surface: 183.193  Negative charged surface: 230.433  Volume: 190.25
  Hydrophobic surface: 380.657  Hydrophilic surface: 32.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.