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ACROSORGANICS-ZINC02168472

MMsINC code: MMs00013080

Type: Neutral
Formula: C5H8O
SMILES:   OCC#CCC
InChI:   InChI=1/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.952236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -1.15227  SlogP: 0.392108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558256  Sterimol/B1: 2.07861  Sterimol/B2: 2.37488  Sterimol/B3: 2.37504
  Sterimol/B4: 3.3277  Sterimol/L: 10.4605 
 
 Surface and Volume Properties
  Accessible surface: 284.302  Positive charged surface: 201.408  Negative charged surface: 82.8937  Volume: 100
  Hydrophobic surface: 154.35  Hydrophilic surface: 129.952
 
 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.