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ACROSORGANICS-ZINC01760657

MMsINC code: MMs00011899

Type: Neutral
Formula: C4H8O
SMILES:   OCC1CC1
InChI:   InChI=1/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.107 g/mol  logS: -0.01671  SlogP: 0.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230316  Sterimol/B1: 2.1599  Sterimol/B2: 2.75952  Sterimol/B3: 3.08272
  Sterimol/B4: 3.6657  Sterimol/L: 8.03841 
 
 Surface and Volume Properties
  Accessible surface: 245.787  Positive charged surface: 177.112  Negative charged surface: 68.6756  Volume: 85
  Hydrophobic surface: 140.503  Hydrophilic surface: 105.284
 
 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.