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PUBCHEM-ZINC06070945

 MMsINC code: MMs03523780
Type: Neutral
Formula: C12H18O
SMILES:   O(CCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C12H18O/c1-10(2)8-9-13-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.4686  SlogP: 3.41992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358894  Sterimol/B1: 2.71188  Sterimol/B2: 2.94732  Sterimol/B3: 3.28818
  Sterimol/B4: 4.74329  Sterimol/L: 14.5738 
 
 Surface and Volume Properties
  Accessible surface: 438.761  Positive charged surface: 290.333  Negative charged surface: 148.428  Volume: 205.25
  Hydrophobic surface: 390.927  Hydrophilic surface: 47.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.