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PUBCHEM-ZINC02032876

 MMsINC code: MMs02859632
Type: Neutral
Formula: C12H15ClO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.703 g/mol  logS: -3.85617  SlogP: 3.16554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779427  Sterimol/B1: 3.02383  Sterimol/B2: 3.28019  Sterimol/B3: 4.06609
  Sterimol/B4: 4.30949  Sterimol/L: 14.118 
 
 Surface and Volume Properties
  Accessible surface: 436.741  Positive charged surface: 255.288  Negative charged surface: 181.454  Volume: 219.25
  Hydrophobic surface: 302.931  Hydrophilic surface: 133.81
 
 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


MMs02859633
PUBCHEM-ZINC02032876