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PUBCHEM-ZINC05158492

 MMsINC code: MMs03214734
Type: Neutral
Formula: C9H14O
SMILES:   O=C(CC(C)=C)C=C(C)C
InChI:   InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h6H,1,5H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.10092  SlogP: 2.4879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120106  Sterimol/B1: 1.969  Sterimol/B2: 3.45315  Sterimol/B3: 3.68446
  Sterimol/B4: 4.82993  Sterimol/L: 11.6005 
 
 Surface and Volume Properties
  Accessible surface: 366.034  Positive charged surface: 241.152  Negative charged surface: 124.882  Volume: 161.875
  Hydrophobic surface: 313.835  Hydrophilic surface: 52.199
 
 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.