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CHEMBRIDGE-ZINC01233146

 MMsINC code: MMs00692972
Type: Neutral
Formula: C11H16O
SMILES:   OC(C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C11H16O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.36057  SlogP: 2.77992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100849  Sterimol/B1: 2.96591  Sterimol/B2: 3.42206  Sterimol/B3: 3.46456
  Sterimol/B4: 3.77638  Sterimol/L: 12.064 
 
 Surface and Volume Properties
  Accessible surface: 382.037  Positive charged surface: 243.147  Negative charged surface: 138.891  Volume: 186.375
  Hydrophobic surface: 309.212  Hydrophilic surface: 72.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.