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PUBCHEM-ZINC06359068

 MMsINC code: MMs03685504
Type: Neutral
Formula: C14H17O3+
SMILES:   [O+](C)=C1C=C2C(C=C1OC)=C(OC(=C2)C)CC
InChI:   InChI=1/C14H17O3/c1-5-12-11-8-14(16-4)13(15-3)7-10(11)6-9(2)17-12/h6-8H,5H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=95.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.287 g/mol  logS: -3.31076  SlogP: 2.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592201  Sterimol/B1: 2.13818  Sterimol/B2: 2.54555  Sterimol/B3: 3.59431
  Sterimol/B4: 7.54519  Sterimol/L: 12.1814 
 
 Surface and Volume Properties
  Accessible surface: 469.822  Positive charged surface: 340.449  Negative charged surface: 119.435  Volume: 236.25
  Hydrophobic surface: 392.04  Hydrophilic surface: 77.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.