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ACROSORGANICS-ZINC02242635

 MMsINC code: MMs00013225
Type: Neutral
Formula: C4H8O
SMILES:   OC1CCC1
InChI:   InChI=1/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.107 g/mol  logS: -0.14215  SlogP: 0.5312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452628  Sterimol/B1: 2.55761  Sterimol/B2: 3.03296  Sterimol/B3: 3.31562
  Sterimol/B4: 3.62131  Sterimol/L: 7.41779 
 
 Surface and Volume Properties
  Accessible surface: 235.63  Positive charged surface: 35.7739  Negative charged surface: 17.4478  Volume: 82.125
  Hydrophobic surface: 182.408  Hydrophilic surface: 53.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.