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ACROSORGANICS-ZINC01587860

 MMsINC code: MMs00009640
Type: Neutral
Formula: C4H6O2
SMILES:   OC(=O)C1CC1
InChI:   InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.66828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: 0.10476  SlogP: 0.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215069  Sterimol/B1: 2.42443  Sterimol/B2: 2.68625  Sterimol/B3: 3.3243
  Sterimol/B4: 3.6047  Sterimol/L: 8.06731 
 
 Surface and Volume Properties
  Accessible surface: 246.637  Positive charged surface: 147.854  Negative charged surface: 98.7831  Volume: 85.625
  Hydrophobic surface: 106.59  Hydrophilic surface: 140.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00009641
ACROSORGANICS-ZINC01587860