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PUBCHEM-ZINC05158392

 MMsINC code: MMs03214646
Type: Neutral
Formula: C11H16O
SMILES:   O=CC1(CCC=CC1C(C)=C)C
InChI:   InChI=1/C11H16O/c1-9(2)10-6-4-5-7-11(10,3)8-12/h4,6,8,10H,1,5,7H2,2-3H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -1.84315  SlogP: 2.7339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.354708  Sterimol/B1: 2.94356  Sterimol/B2: 3.21405  Sterimol/B3: 4.25152
  Sterimol/B4: 5.52976  Sterimol/L: 10.2025 
 
 Surface and Volume Properties
  Accessible surface: 351.86  Positive charged surface: 227.867  Negative charged surface: 123.993  Volume: 182
  Hydrophobic surface: 253.504  Hydrophilic surface: 98.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.