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PUBCHEM-ZINC06070721

 MMsINC code: MMs03523567
Type: Neutral
Formula: C12H18O
SMILES:   Oc1c(C(C)(C)C)c(ccc1C)C
InChI:   InChI=1/C12H18O/c1-8-6-7-9(2)11(13)10(8)12(3,4)5/h6-7,13H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.36345  SlogP: 3.30654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156702  Sterimol/B1: 2.49799  Sterimol/B2: 3.51428  Sterimol/B3: 3.62497
  Sterimol/B4: 6.36922  Sterimol/L: 10.5984 
 
 Surface and Volume Properties
  Accessible surface: 382.895  Positive charged surface: 250.473  Negative charged surface: 132.422  Volume: 198.5
  Hydrophobic surface: 312.74  Hydrophilic surface: 70.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.