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ASINEX-ZINC00340258

MMsINC code: MMs00120949

Type: Neutral
Formula: C13H12ClNO2
SMILES:   Clc1cc2c3c([nH]c2cc1)C(CCC3)C(O)=O
InChI:   InChI=1/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -3.36828  SlogP: 3.32577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514012  Sterimol/B1: 2.75034  Sterimol/B2: 2.97382  Sterimol/B3: 3.29263
  Sterimol/B4: 5.27657  Sterimol/L: 13.0858 
 
 Surface and Volume Properties
  Accessible surface: 436.319  Positive charged surface: 239.238  Negative charged surface: 191.269  Volume: 220
  Hydrophobic surface: 331.474  Hydrophilic surface: 104.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00120950
ASINEX-ZINC00340258