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PUBCHEM-ZINC02006812

 MMsINC code: MMs02846803
Type: Neutral
Formula: C7H14O
SMILES:   O=CCCC(CC)C
InChI:   InChI=1/C7H14O/c1-3-7(2)5-4-6-8/h6-7H,3-5H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7944 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: 0.128589  Sterimol/B1: 2.70371  Sterimol/B2: 3.01702  Sterimol/B3: 3.15467
  Sterimol/B4: 3.89373  Sterimol/L: 11.14 
 
 Surface and Volume Properties
  Accessible surface: 323.18  Positive charged surface: 229.142  Negative charged surface: 94.0378  Volume: 137.875
  Hydrophobic surface: 217.203  Hydrophilic surface: 105.977
 
 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.