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PUBCHEM-ZINC05841087

 MMsINC code: MMs03410815
Type: Neutral
Formula: C7H14O
SMILES:   O=CCC(CCC)C
InChI:   InChI=1/C7H14O/c1-3-4-7(2)5-6-8/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)=10.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.8931  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113796  Sterimol/B1: 2.84848  Sterimol/B2: 3.04956  Sterimol/B3: 3.08508
  Sterimol/B4: 3.8445  Sterimol/L: 11.033 
 
 Surface and Volume Properties
  Accessible surface: 320.726  Positive charged surface: 225.831  Negative charged surface: 94.8947  Volume: 138
  Hydrophobic surface: 216.499  Hydrophilic surface: 104.227
 
 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.