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PUBCHEM-ZINC02018409

 MMsINC code: MMs02854067
Type: Neutral
Formula: C9H16O
SMILES:   O=C(CC(C)C)C=C(C)C
InChI:   InChI=1/C9H16O/c1-7(2)5-9(10)6-8(3)4/h5,8H,6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.31849  SlogP: 2.5678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0623085  Sterimol/B1: 2.13131  Sterimol/B2: 2.5128  Sterimol/B3: 3.44829
  Sterimol/B4: 4.62993  Sterimol/L: 11.8988 
 
 Surface and Volume Properties
  Accessible surface: 369.502  Positive charged surface: 255.192  Negative charged surface: 114.31  Volume: 167.875
  Hydrophobic surface: 309.127  Hydrophilic surface: 60.375
 
 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.