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ASINEX-ZINC00849982

MMsINC code: MMs00191935

Type: Neutral
Formula: C16H10F6N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(OCC(=O)Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C16H10F6N2O4/c17-15(18,19)9-2-1-3-11(6-9)23-14(25)8-28-13-5-4-10(16(20,21)22)7-12(13)24(26)27/h1-7H,8H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.254 g/mol  logS: -6.33502  SlogP: 5.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215572  Sterimol/B1: 2.22976  Sterimol/B2: 2.84381  Sterimol/B3: 4.13169
  Sterimol/B4: 6.78916  Sterimol/L: 17.4548 
 
 Surface and Volume Properties
  Accessible surface: 583.622  Positive charged surface: 192.379  Negative charged surface: 391.242  Volume: 296
  Hydrophobic surface: 259.276  Hydrophilic surface: 324.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.