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PUBCHEM-ZINC06020636

 MMsINC code: MMs03495740
Type: Neutral
Formula: C10H20O2
SMILES:   O(CCC(CC(C)(C)C)C)C=O
InChI:   InChI=1/C10H20O2/c1-9(5-6-12-8-11)7-10(2,3)4/h8-9H,5-7H2,1-4H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.51529  SlogP: 2.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128622  Sterimol/B1: 1.969  Sterimol/B2: 3.03259  Sterimol/B3: 3.58422
  Sterimol/B4: 5.31385  Sterimol/L: 13.6989 
 
 Surface and Volume Properties
  Accessible surface: 403.723  Positive charged surface: 282.678  Negative charged surface: 121.045  Volume: 193.5
  Hydrophobic surface: 252.598  Hydrophilic surface: 151.125
 
 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.