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ACROSORGANICS-ZINC01639894

 MMsINC code: MMs00010047
Type: Neutral
Formula: C5H8O
SMILES:   O1C2C1CCC2
InChI:   InChI=1/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2/t4-,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.63617  SlogP: 0.9377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.36798  Sterimol/B1: 2.57189  Sterimol/B2: 3.09913  Sterimol/B3: 3.4313
  Sterimol/B4: 3.65417  Sterimol/L: 7.13241 
 
 Surface and Volume Properties
  Accessible surface: 246.881  Positive charged surface: 162.004  Negative charged surface: 84.8776  Volume: 92.875
  Hydrophobic surface: 221.922  Hydrophilic surface: 24.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.