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ACROSORGANICS-ZINC04658567

 MMsINC code: MMs00018435
Type: Neutral
Formula: C4H6O2
SMILES:   O1CCCC1=O
InChI:   InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: -0.23124  SlogP: 0.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251512  Sterimol/B1: 2.03817  Sterimol/B2: 2.46405  Sterimol/B3: 2.46473
  Sterimol/B4: 4.02026  Sterimol/L: 7.38088 
 
 Surface and Volume Properties
  Accessible surface: 234.615  Positive charged surface: 159.357  Negative charged surface: 75.258  Volume: 82
  Hydrophobic surface: 160.485  Hydrophilic surface: 74.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.