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PUBCHEM-ZINC05841672

 MMsINC code: MMs03411116
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(CCC)CC
InChI:   InChI=1/C7H14O/c1-3-5-7(4-2)6-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.39829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57965  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117016  Sterimol/B1: 2.92074  Sterimol/B2: 2.9906  Sterimol/B3: 2.99194
  Sterimol/B4: 4.48501  Sterimol/L: 10.8961 
 
 Surface and Volume Properties
  Accessible surface: 323.091  Positive charged surface: 233.234  Negative charged surface: 89.8569  Volume: 136.875
  Hydrophobic surface: 236.795  Hydrophilic surface: 86.296
 
 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.