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ACROSORGANICS-ZINC01602581

 MMsINC code: MMs00009808
Type: Neutral
Formula: C6H10O
SMILES:   O=C\C=C\C(C)C
InChI:   InChI=1/C6H10O/c1-6(2)4-3-5-7/h3-6H,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.95498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.48016  SlogP: 1.3975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174887  Sterimol/B1: 2.37479  Sterimol/B2: 2.7907  Sterimol/B3: 3.08279
  Sterimol/B4: 4.87444  Sterimol/L: 9.76717 
 
 Surface and Volume Properties
  Accessible surface: 297.818  Positive charged surface: 197.77  Negative charged surface: 100.048  Volume: 115.5
  Hydrophobic surface: 182.715  Hydrophilic surface: 115.103
 
 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.