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NCID-ZINC05052198

 MMsINC code: MMs02433775
Type: Neutral
Formula: C5H7O2-
SMILES:   O=C(C)[CH-]C(=O)C
InChI:   InChI=1/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.32153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.109 g/mol  logS: -0.31898  SlogP: 0.36869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473781  Sterimol/B1: 2.37532  Sterimol/B2: 2.51207  Sterimol/B3: 2.55651
  Sterimol/B4: 3.71763  Sterimol/L: 9.31298 
 
 Surface and Volume Properties
  Accessible surface: 274.422  Positive charged surface: 141.849  Negative charged surface: 132.573  Volume: 100.625
  Hydrophobic surface: 182.62  Hydrophilic surface: 91.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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.