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ACROSORGANICS-ZINC01690299

 MMsINC code: MMs00011057
Type: Neutral
Formula: C5H8O
SMILES:   OC(CC)C#C
InChI:   InChI=1/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.49503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.83563  SlogP: 0.390508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144917  Sterimol/B1: 2.87001  Sterimol/B2: 2.92021  Sterimol/B3: 2.99358
  Sterimol/B4: 3.6864  Sterimol/L: 9.5359 
 
 Surface and Volume Properties
  Accessible surface: 270.531  Positive charged surface: 153.409  Negative charged surface: 117.122  Volume: 99.75
  Hydrophobic surface: 190.273  Hydrophilic surface: 80.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.