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PUBCHEM-ZINC05819695

 MMsINC code: MMs03398800
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CCC)(CCC)C
InChI:   InChI=1/C9H18O2/c1-4-6-9(3,7-5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186329  Sterimol/B1: 2.40442  Sterimol/B2: 3.03421  Sterimol/B3: 4.17617
  Sterimol/B4: 4.95537  Sterimol/L: 12.2452 
 
 Surface and Volume Properties
  Accessible surface: 372.8  Positive charged surface: 260.053  Negative charged surface: 112.747  Volume: 176
  Hydrophobic surface: 241.157  Hydrophilic surface: 131.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03398801
PUBCHEM-ZINC05819695