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PUBCHEM-ZINC02504899

 MMsINC code: MMs02890146
Type: Neutral
Formula: C6H8O2
SMILES:   OC(=O)\C=C\C1CC1
InChI:   InChI=1/C6H8O2/c7-6(8)4-3-5-1-2-5/h3-5H,1-2H2,(H,7,8)/b4-3+

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Potential Energy
Epot(MMFF94)=8.59737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.34141  SlogP: 1.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810036  Sterimol/B1: 2.35725  Sterimol/B2: 2.74492  Sterimol/B3: 3.4198
  Sterimol/B4: 3.46348  Sterimol/L: 10.5273 
 
 Surface and Volume Properties
  Accessible surface: 302.278  Positive charged surface: 179.545  Negative charged surface: 122.733  Volume: 116.125
  Hydrophobic surface: 156.831  Hydrophilic surface: 145.447
 
 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


MMs02890147
PUBCHEM-ZINC02504899