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ACROSORGANICS-ZINC02039347

 MMsINC code: MMs00012636
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C=C\CCCC)C
InChI:   InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.44164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -2.30154  SlogP: 2.3218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660465  Sterimol/B1: 2.53855  Sterimol/B2: 3.18739  Sterimol/B3: 3.20569
  Sterimol/B4: 3.93553  Sterimol/L: 12.9194 
 
 Surface and Volume Properties
  Accessible surface: 361.881  Positive charged surface: 246.406  Negative charged surface: 115.475  Volume: 153
  Hydrophobic surface: 288.324  Hydrophilic surface: 73.557
 
 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.