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IBS-ZINC02261917

 MMsINC code: MMs01817825
Type: Neutral
Formula: C9H8ClNO
SMILES:   Clc1cc2c(cc1)C(NO)=CC2
InChI:   InChI=1/C9H8ClNO/c10-7-2-3-8-6(5-7)1-4-9(8)11-12/h2-5,11-12H,1H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.622 g/mol  logS: -2.34272  SlogP: 2.21577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147179  Sterimol/B1: 2.37775  Sterimol/B2: 2.38036  Sterimol/B3: 2.42343
  Sterimol/B4: 5.61122  Sterimol/L: 12.3027 
 
 Surface and Volume Properties
  Accessible surface: 360.994  Positive charged surface: 190.09  Negative charged surface: 170.904  Volume: 165.125
  Hydrophobic surface: 263.297  Hydrophilic surface: 97.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.