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PUBCHEM-ZINC02563338

 MMsINC code: MMs02901617
Type: Neutral
Formula: C7H12O
SMILES:   OC(CC(C)=C)C=C
InChI:   InChI=1/C7H12O/c1-4-7(8)5-6(2)3/h4,7-8H,1-2,5H2,3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.90623  SlogP: 1.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10805  Sterimol/B1: 2.22084  Sterimol/B2: 2.45425  Sterimol/B3: 3.2585
  Sterimol/B4: 4.58535  Sterimol/L: 10.5486 
 
 Surface and Volume Properties
  Accessible surface: 315.878  Positive charged surface: 187.968  Negative charged surface: 127.909  Volume: 132.5
  Hydrophobic surface: 200.462  Hydrophilic surface: 115.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.