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ACROSORGANICS-ZINC02015866

 MMsINC code: MMs00012341
Type: Neutral
Formula: C5H8O
SMILES:   OCCC#CC
InChI:   InChI=1/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.29491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.51897  SlogP: 0.392108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572115  Sterimol/B1: 2.27026  Sterimol/B2: 2.37511  Sterimol/B3: 2.37528
  Sterimol/B4: 3.14231  Sterimol/L: 10.2423 
 
 Surface and Volume Properties
  Accessible surface: 285.486  Positive charged surface: 194.045  Negative charged surface: 91.4414  Volume: 100.125
  Hydrophobic surface: 188.529  Hydrophilic surface: 96.957
 
 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.