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PUBCHEM-ZINC06020492

 MMsINC code: MMs03495577
Type: Neutral
Formula: C11H22O
SMILES:   O(CCC(CCC=C(C)C)C)C
InChI:   InChI=1/C11H22O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.14646  SlogP: 3.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817675  Sterimol/B1: 2.07416  Sterimol/B2: 2.95482  Sterimol/B3: 3.57264
  Sterimol/B4: 5.05824  Sterimol/L: 15.3682 
 
 Surface and Volume Properties
  Accessible surface: 448.468  Positive charged surface: 350.465  Negative charged surface: 98.0028  Volume: 208.75
  Hydrophobic surface: 405.323  Hydrophilic surface: 43.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.