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AURORAFEINCHEMIE-ZINC06509126

 MMsINC code: MMs00476966
Type: Neutral
Formula: C20H22FN3O6
SMILES:   Fc1ccc(NC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C20H22FN3O6/c1-11(2)18(20(26)22-13-5-6-16(21)17(9-13)24(27)28)23-19(25)12-7-14(29-3)10-15(8-12)30-4/h5-11,18H,1-4H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.409 g/mol  logS: -5.44416  SlogP: 3.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573598  Sterimol/B1: 2.20882  Sterimol/B2: 3.82643  Sterimol/B3: 4.05016
  Sterimol/B4: 9.00045  Sterimol/L: 20.5134 
 
 Surface and Volume Properties
  Accessible surface: 680.171  Positive charged surface: 415.043  Negative charged surface: 265.128  Volume: 370.875
  Hydrophobic surface: 489.319  Hydrophilic surface: 190.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.