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PUBCHEM-ZINC05761755

 MMsINC code: MMs03375096
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)/C(=C/C)/CC
InChI:   InChI=1/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/b5-3-

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Potential Energy
Epot(MMFF94)=12.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.94518  SlogP: 1.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143292  Sterimol/B1: 2.09863  Sterimol/B2: 2.89704  Sterimol/B3: 3.37022
  Sterimol/B4: 5.13848  Sterimol/L: 9.20173 
 
 Surface and Volume Properties
  Accessible surface: 297.549  Positive charged surface: 199.332  Negative charged surface: 98.2168  Volume: 120.875
  Hydrophobic surface: 183.96  Hydrophilic surface: 113.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03375097
PUBCHEM-ZINC05761755