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PUBCHEM-ZINC01995740

 MMsINC code: MMs02838912
Type: Neutral
Formula: C12H12ClNO2
SMILES:   Clc1cc2c([nH]c(C)c2CCC(O)=O)cc1
InChI:   InChI=1/C12H12ClNO2/c1-7-9(3-5-12(15)16)10-6-8(13)2-4-11(10)14-7/h2,4,6,14H,3,5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.686 g/mol  logS: -2.63525  SlogP: 3.14689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664366  Sterimol/B1: 2.26309  Sterimol/B2: 2.71632  Sterimol/B3: 3.03505
  Sterimol/B4: 8.50555  Sterimol/L: 12.7852 
 
 Surface and Volume Properties
  Accessible surface: 439.333  Positive charged surface: 222.932  Negative charged surface: 211.406  Volume: 217
  Hydrophobic surface: 313.294  Hydrophilic surface: 126.039
 
 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


MMs02838913
PUBCHEM-ZINC01995740