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ENAMINE-ZINC03530016

MMsINC code: MMs01493200

Type: Neutral
Formula: C22H19NO6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2COc2ccc(OCc3ccccc3)cc2)COC1
InChI:   InChI=1/C22H19NO6/c24-23(25)19-10-17-13-26-15-29-22(17)18(11-19)14-28-21-8-6-20(7-9-21)27-12-16-4-2-1-3-5-16/h1-11H,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.395 g/mol  logS: -5.83259  SlogP: 5.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215506  Sterimol/B1: 3.61389  Sterimol/B2: 3.64068  Sterimol/B3: 5.34068
  Sterimol/B4: 6.16687  Sterimol/L: 20.6316 
 
 Surface and Volume Properties
  Accessible surface: 677.731  Positive charged surface: 381.286  Negative charged surface: 296.445  Volume: 359.25
  Hydrophobic surface: 527.948  Hydrophilic surface: 149.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.