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AURORAFEINCHEMIE-ZINC02116596

 MMsINC code: MMs00450635
Type: Neutral
Formula: C8H14O
SMILES:   O=C(\C(=C\C(C)C)\C)C
InChI:   InChI=1/C8H14O/c1-6(2)5-7(3)8(4)9/h5-6H,1-4H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.80327  SlogP: 2.1777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161005  Sterimol/B1: 2.14972  Sterimol/B2: 2.94117  Sterimol/B3: 4.24811
  Sterimol/B4: 4.58311  Sterimol/L: 10.3096 
 
 Surface and Volume Properties
  Accessible surface: 340.09  Positive charged surface: 219.568  Negative charged surface: 120.522  Volume: 149.375
  Hydrophobic surface: 254.691  Hydrophilic surface: 85.399
 
 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.