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ACROSORGANICS-ZINC02031653

 MMsINC code: MMs00012486
Type: Neutral
Formula: C5H10O
SMILES:   OC(CC=C)C
InChI:   InChI=1/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.40681  SlogP: 0.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165704  Sterimol/B1: 2.69718  Sterimol/B2: 2.69912  Sterimol/B3: 3.09392
  Sterimol/B4: 3.78994  Sterimol/L: 9.50159 
 
 Surface and Volume Properties
  Accessible surface: 277.468  Positive charged surface: 187.609  Negative charged surface: 89.8589  Volume: 104.75
  Hydrophobic surface: 164.651  Hydrophilic surface: 112.817
 
 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.