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PUBCHEM-ZINC05736031

 MMsINC code: MMs03365919
Type: Neutral
Formula: C10H18O
SMILES:   OC1(CCC(C(C)=C)C1C)C
InChI:   InChI=1/C10H18O/c1-7(2)9-5-6-10(4,11)8(9)3/h8-9,11H,1,5-6H2,2-4H3/t8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -1.88114  SlogP: 2.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268965  Sterimol/B1: 2.33344  Sterimol/B2: 2.71973  Sterimol/B3: 3.76076
  Sterimol/B4: 5.71687  Sterimol/L: 9.84112 
 
 Surface and Volume Properties
  Accessible surface: 355.478  Positive charged surface: 245.657  Negative charged surface: 109.82  Volume: 177
  Hydrophobic surface: 253.466  Hydrophilic surface: 102.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.