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PUBCHEM-ZINC01845759

 MMsINC code: MMs02823877
Type: Neutral
Formula: C13H8ClNO
SMILES:   Clc1c2c(noc2-c2ccccc2)ccc1
InChI:   InChI=1/C13H8ClNO/c14-10-7-4-8-11-12(10)13(16-15-11)9-5-2-1-3-6-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.666 g/mol  logS: -5.00738  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494781  Sterimol/B1: 2.74134  Sterimol/B2: 2.91855  Sterimol/B3: 3.84682
  Sterimol/B4: 4.65339  Sterimol/L: 12.8547 
 
 Surface and Volume Properties
  Accessible surface: 402.773  Positive charged surface: 180.54  Negative charged surface: 218.058  Volume: 205.5
  Hydrophobic surface: 363.767  Hydrophilic surface: 39.006
 
 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.