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PUBCHEM-ZINC05158276

 MMsINC code: MMs03214555
Type: Neutral
Formula: C11H20O
SMILES:   O(C)C1(CCC(CC1)C(C)=C)C
InChI:   InChI=1/C11H20O/c1-9(2)10-5-7-11(3,12-4)8-6-10/h10H,1,5-8H2,2-4H3/t10-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.53977  SlogP: 3.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195469  Sterimol/B1: 2.30234  Sterimol/B2: 2.80421  Sterimol/B3: 4.51207
  Sterimol/B4: 4.77762  Sterimol/L: 12.4694 
 
 Surface and Volume Properties
  Accessible surface: 384.889  Positive charged surface: 286.177  Negative charged surface: 98.7116  Volume: 195.5
  Hydrophobic surface: 326.89  Hydrophilic surface: 57.999
 
 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.