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PUBCHEM-ZINC02040366

 MMsINC code: MMs02862706
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(C)C)CCC
InChI:   InChI=1/C7H14O/c1-4-5-7(8)6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.85732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.05714  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101356  Sterimol/B1: 2.80246  Sterimol/B2: 3.09154  Sterimol/B3: 3.4658
  Sterimol/B4: 3.57922  Sterimol/L: 10.9104 
 
 Surface and Volume Properties
  Accessible surface: 325.161  Positive charged surface: 232.89  Negative charged surface: 92.2707  Volume: 136.875
  Hydrophobic surface: 239.275  Hydrophilic surface: 85.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.