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PUBCHEM-ZINC06030992

 MMsINC code: MMs03503512
Type: Neutral
Formula: C10H20O2
SMILES:   OC1C(O)C(CCC1C(C)C)C
InChI:   InChI=1/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.57536  SlogP: 1.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213656  Sterimol/B1: 2.04375  Sterimol/B2: 3.62854  Sterimol/B3: 4.475
  Sterimol/B4: 4.53495  Sterimol/L: 10.0026 
 
 Surface and Volume Properties
  Accessible surface: 369.811  Positive charged surface: 280.715  Negative charged surface: 89.0962  Volume: 186.625
  Hydrophobic surface: 248.169  Hydrophilic surface: 121.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.