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NCID-ZINC01566076

 MMsINC code: MMs02227480
Type: Neutral
Formula: C4H2O3
SMILES:   O=C1C(=O)CC1=O
InChI:   InChI=1/C4H2O3/c5-2-1-3(6)4(2)7/h1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.057 g/mol  logS: -0.61535  SlogP: -0.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220863  Sterimol/B1: 2.50483  Sterimol/B2: 2.54866  Sterimol/B3: 3.93712
  Sterimol/B4: 3.94008  Sterimol/L: 7.35065 
 
 Surface and Volume Properties
  Accessible surface: 230.219  Positive charged surface: 67.1918  Negative charged surface: 120.737  Volume: 77.75
  Hydrophobic surface: 55.8081  Hydrophilic surface: 174.4109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.