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PUBCHEM-ZINC02032876

 MMsINC code: MMs02859633
Type: Ionized
Formula: C12H14ClO2-
SMILES:   Clc1cc(ccc1CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C12H15ClO2/c1-8(2)5-10-4-3-9(6-11(10)13)7-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.695 g/mol  logS: -4.11662  SlogP: 1.83084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826367  Sterimol/B1: 2.91781  Sterimol/B2: 3.3871  Sterimol/B3: 4.09299
  Sterimol/B4: 4.3633  Sterimol/L: 13.2875 
 
 Surface and Volume Properties
  Accessible surface: 437.392  Positive charged surface: 226.427  Negative charged surface: 210.965  Volume: 220.125
  Hydrophobic surface: 313.066  Hydrophilic surface: 124.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02859632
PUBCHEM-ZINC02032876