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PUBCHEM-ZINC06069657

 MMsINC code: MMs03522547
Type: Neutral
Formula: C8H11O2+
SMILES:   [O+](C)=C1C=C(OC(=C1)C)C
InChI:   InChI=1/C8H11O2/c1-6-4-8(9-3)5-7(2)10-6/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.174 g/mol  logS: -1.84292  SlogP: 1.5588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467227  Sterimol/B1: 2.51197  Sterimol/B2: 2.51284  Sterimol/B3: 3.09152
  Sterimol/B4: 5.5982  Sterimol/L: 10.2678 
 
 Surface and Volume Properties
  Accessible surface: 342.398  Positive charged surface: 235.718  Negative charged surface: 106.679  Volume: 147.125
  Hydrophobic surface: 291.542  Hydrophilic surface: 50.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.