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PUBCHEM-ZINC05133470

 MMsINC code: MMs03208385
Type: Neutral
Formula: C5H6O2
SMILES:   O=C(C=O)C1CC1
InChI:   InChI=1/C5H6O2/c6-3-5(7)4-1-2-4/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.2633  SlogP: 0.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18476  Sterimol/B1: 2.05302  Sterimol/B2: 3.13907  Sterimol/B3: 3.22857
  Sterimol/B4: 3.61242  Sterimol/L: 8.67463 
 
 Surface and Volume Properties
  Accessible surface: 265.984  Positive charged surface: 154.918  Negative charged surface: 111.066  Volume: 97.5
  Hydrophobic surface: 120.016  Hydrophilic surface: 145.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.