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CHEMBRIDGE-ZINC03612542

 MMsINC code: MMs00753820
Type: Neutral
Formula: C13H18O2
SMILES:   O(C)c1c(cc(cc1C)C(C)(C)C)C=O
InChI:   InChI=1/C13H18O2/c1-9-6-11(13(2,3)4)7-10(8-14)12(9)15-5/h6-8H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.62142  SlogP: 3.11362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114304  Sterimol/B1: 2.27146  Sterimol/B2: 3.13061  Sterimol/B3: 4.08878
  Sterimol/B4: 7.76392  Sterimol/L: 12.1203 
 
 Surface and Volume Properties
  Accessible surface: 429.612  Positive charged surface: 299.767  Negative charged surface: 129.844  Volume: 223.25
  Hydrophobic surface: 313.976  Hydrophilic surface: 115.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.