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PUBCHEM-ZINC02034308

 MMsINC code: MMs02860568
Type: Neutral
Formula: C7H14O
SMILES:   OC\C=C(/CCC)\C
InChI:   InChI=1/C7H14O/c1-3-4-7(2)5-6-8/h5,8H,3-4,6H2,1-2H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57547  SlogP: 1.7251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108908  Sterimol/B1: 2.56692  Sterimol/B2: 2.85306  Sterimol/B3: 3.10352
  Sterimol/B4: 4.40532  Sterimol/L: 10.7618 
 
 Surface and Volume Properties
  Accessible surface: 326.844  Positive charged surface: 242.128  Negative charged surface: 84.7168  Volume: 139
  Hydrophobic surface: 228.801  Hydrophilic surface: 98.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.