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MDPI-ZINC03846795

 MMsINC code: MMs02180272
Type: Neutral
Formula: C19H17O3+
SMILES:   [o+]1ccc(cc1-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17O3/c1-20-17-7-3-14(4-8-17)16-11-12-22-19(13-16)15-5-9-18(21-2)10-6-15/h3-13H,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.342 g/mol  logS: -6.1801  SlogP: 4.9119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00456306  Sterimol/B1: 1.969  Sterimol/B2: 2.37532  Sterimol/B3: 2.37578
  Sterimol/B4: 8.59084  Sterimol/L: 17.2534 
 
 Surface and Volume Properties
  Accessible surface: 556.487  Positive charged surface: 360.781  Negative charged surface: 179.1  Volume: 292.625
  Hydrophobic surface: 526.522  Hydrophilic surface: 29.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.