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PUBCHEM-ZINC02016532

 MMsINC code: MMs02852572
Type: Neutral
Formula: C6H10O
SMILES:   O=C/C(=C/C)/CC
InChI:   InChI=1/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.98189  SlogP: 1.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144071  Sterimol/B1: 2.09545  Sterimol/B2: 2.95656  Sterimol/B3: 3.36477
  Sterimol/B4: 4.52954  Sterimol/L: 9.1898 
 
 Surface and Volume Properties
  Accessible surface: 286.753  Positive charged surface: 188.646  Negative charged surface: 98.1078  Volume: 114.5
  Hydrophobic surface: 197.204  Hydrophilic surface: 89.549
 
 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.