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PUBCHEM-ZINC06521575

 MMsINC code: MMs03779957
Type: Ionized
Formula: C13H14ClO2-
SMILES:   Cl\C(=C\C(=O)[O-])\c1c(C)c(C)c(cc1C)C
InChI:   InChI=1/C13H15ClO2/c1-7-5-8(2)13(10(4)9(7)3)11(14)6-12(15)16/h5-6H,1-4H3,(H,15,16)/p-1/b11-6-

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Potential Energy
Epot(MMFF94)=42.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.706 g/mol  logS: -4.84706  SlogP: 2.24988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775531  Sterimol/B1: 2.84427  Sterimol/B2: 3.87062  Sterimol/B3: 4.3635
  Sterimol/B4: 5.65094  Sterimol/L: 12.5011 
 
 Surface and Volume Properties
  Accessible surface: 440.241  Positive charged surface: 216.86  Negative charged surface: 223.381  Volume: 229.375
  Hydrophobic surface: 349.14  Hydrophilic surface: 91.101
 
 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:


MMs03779956
PUBCHEM-ZINC06521575