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ACDBLOCKS-ZINC02598725

MMsINC code: MMs00001193

Type: Neutral
Formula: C11H10ClNO2
SMILES:   Clc1cc2c([nH]c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C11H10ClNO2/c1-6-8(5-11(14)15)9-4-7(12)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.659 g/mol  logS: -2.75333  SlogP: 2.75679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807194  Sterimol/B1: 2.31953  Sterimol/B2: 2.66712  Sterimol/B3: 3.52999
  Sterimol/B4: 6.89248  Sterimol/L: 11.1103 
 
 Surface and Volume Properties
  Accessible surface: 410.999  Positive charged surface: 205.02  Negative charged surface: 202.118  Volume: 198.75
  Hydrophobic surface: 296.287  Hydrophilic surface: 114.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00001194
ACDBLOCKS-ZINC02598725