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NCID-ZINC05553047

 MMsINC code: MMs02474750
Type: Neutral
Formula: C20H13Cl2F3N2O6
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(OCCOc1ccc(cc1[N+](=O)[O-])C(F)(F)
F)=O
InChI:   InChI=1/C20H13Cl2F3N2O6/c1-10-16(18(26-33-10)17-12(21)3-2-4-13(17)22)19(28)32-8-7-31-15-6-5-11(20(23,24)25)9-14(15)27(29)30/h2-6,9H,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.232 g/mol  logS: -8.28161  SlogP: 6.43112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109449  Sterimol/B1: 2.36501  Sterimol/B2: 4.39044  Sterimol/B3: 5.05714
  Sterimol/B4: 9.93469  Sterimol/L: 16.6201 
 
 Surface and Volume Properties
  Accessible surface: 698.024  Positive charged surface: 254.601  Negative charged surface: 443.423  Volume: 383.875
  Hydrophobic surface: 491.164  Hydrophilic surface: 206.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.