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PUBCHEM-ZINC06521575

 MMsINC code: MMs03779956
Type: Neutral
Formula: C13H15ClO2
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)/b11-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.714 g/mol  logS: -4.58661  SlogP: 3.58458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734857  Sterimol/B1: 2.76126  Sterimol/B2: 3.75455  Sterimol/B3: 4.3268
  Sterimol/B4: 5.56655  Sterimol/L: 13.012 
 
 Surface and Volume Properties
  Accessible surface: 439.449  Positive charged surface: 239.249  Negative charged surface: 200.2  Volume: 228.625
  Hydrophobic surface: 350.096  Hydrophilic surface: 89.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03779957
PUBCHEM-ZINC06521575