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PUBCHEM-ZINC05883917

 MMsINC code: MMs03427737
Type: Neutral
Formula: C5H7O2-
SMILES:   O=C(\C=C(/[O-])\C)C
InChI:   InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/p-1/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.109 g/mol  logS: -0.37696  SlogP: 0.9097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476831  Sterimol/B1: 2.37566  Sterimol/B2: 2.51209  Sterimol/B3: 2.56229
  Sterimol/B4: 4.24215  Sterimol/L: 9.2998 
 
 Surface and Volume Properties
  Accessible surface: 274.647  Positive charged surface: 143.379  Negative charged surface: 131.268  Volume: 101.5
  Hydrophobic surface: 196.354  Hydrophilic surface: 78.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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.