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ACROSORGANICS-ZINC03861294

 MMsINC code: MMs00015817
Type: Neutral
Formula: C5H6O2
SMILES:   O=C1CC(=O)CC1
InChI:   InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.11713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.04784  SlogP: 0.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255568  Sterimol/B1: 2.30278  Sterimol/B2: 2.69841  Sterimol/B3: 3.27271
  Sterimol/B4: 4.80277  Sterimol/L: 6.79135 
 
 Surface and Volume Properties
  Accessible surface: 250.535  Positive charged surface: 144.302  Negative charged surface: 106.233  Volume: 92.625
  Hydrophobic surface: 151.327  Hydrophilic surface: 99.208
 
 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


MMs00015818
ACROSORGANICS-ZINC03861294