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ACROSORGANICS-ZINC01532732

 MMsINC code: MMs00009072
Type: Neutral
Formula: C4H6O2
SMILES:   O=C(C(=O)C)C
InChI:   InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: -0.26796  SlogP: 0.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760832  Sterimol/B1: 2.37582  Sterimol/B2: 2.51205  Sterimol/B3: 3.34991
  Sterimol/B4: 3.46911  Sterimol/L: 8.11445 
 
 Surface and Volume Properties
  Accessible surface: 248.705  Positive charged surface: 138.931  Negative charged surface: 109.775  Volume: 86.5
  Hydrophobic surface: 166.873  Hydrophilic surface: 81.832
 
 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.