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ACROSORGANICS-ZINC02390366

 MMsINC code: MMs00013615
Type: Neutral
Formula: C6H8O
SMILES:   O=C(C#CCC)C
InChI:   InChI=1/C6H8O/c1-3-4-5-6(2)7/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.36392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.69352  SlogP: 0.988808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514891  Sterimol/B1: 2.08737  Sterimol/B2: 2.37504  Sterimol/B3: 2.5128
  Sterimol/B4: 4.26084  Sterimol/L: 10.353 
 
 Surface and Volume Properties
  Accessible surface: 303.162  Positive charged surface: 183.471  Negative charged surface: 119.691  Volume: 112.375
  Hydrophobic surface: 215.443  Hydrophilic surface: 87.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.