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PUBCHEM-ZINC05649000

 MMsINC code: MMs03335248
Type: Neutral
Formula: C9H18O2
SMILES:   O1C(CCC)C(O)CC1(C)C
InChI:   InChI=1/C9H18O2/c1-4-5-8-7(10)6-9(2,3)11-8/h7-8,10H,4-6H2,1-3H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.57987  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17121  Sterimol/B1: 3.32097  Sterimol/B2: 3.44506  Sterimol/B3: 3.66865
  Sterimol/B4: 5.24114  Sterimol/L: 11.1978 
 
 Surface and Volume Properties
  Accessible surface: 384.639  Positive charged surface: 289.449  Negative charged surface: 95.1901  Volume: 176.625
  Hydrophobic surface: 274.518  Hydrophilic surface: 110.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.