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ACROSORGANICS-ZINC04283778

 MMsINC code: MMs00017921
Type: Neutral
Formula: C7H12O
SMILES:   OC(CCCC)C#C
InChI:   InChI=1/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.48279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.86607  SlogP: 1.17071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885878  Sterimol/B1: 2.90887  Sterimol/B2: 2.91983  Sterimol/B3: 3.10945
  Sterimol/B4: 3.51961  Sterimol/L: 11.9769 
 
 Surface and Volume Properties
  Accessible surface: 331.987  Positive charged surface: 208.689  Negative charged surface: 123.298  Volume: 134.625
  Hydrophobic surface: 253.58  Hydrophilic surface: 78.407
 
 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.