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NCID-ZINC04552331

 MMsINC code: MMs02391168
Type: Tautomer
Formula: C5H8O2
SMILES:   O=C\C(=C(\O)/C)\C
InChI:   InChI=1/C5H8O2/c1-4(3-6)5(2)7/h3,7H,1-2H3/b5-4-

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Potential Energy
Epot(MMFF94)=16.2185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: 0.1727  SlogP: 1.0372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804462  Sterimol/B1: 1.98443  Sterimol/B2: 2.35054  Sterimol/B3: 2.40944
  Sterimol/B4: 4.98276  Sterimol/L: 8.40973 
 
 Surface and Volume Properties
  Accessible surface: 272.742  Positive charged surface: 170.03  Negative charged surface: 102.712  Volume: 102.625
  Hydrophobic surface: 168.301  Hydrophilic surface: 104.441
 
 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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Parent related molecule:


MMs02391167
NCID-ZINC04552331