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PUBCHEM-ZINC03779887

 MMsINC code: MMs03075841
Type: Ionized
Formula: C20H15F3N3O3-
SMILES:   Fc1cc(F)ccc1N1C=C(C(=O)[O-])C(=O)c2cc(F)c(N3CC(N)C3C)cc12
InChI:   InChI=1/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)/p-1/t9-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.352 g/mol  logS: -5.10811  SlogP: 1.6079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0917994  Sterimol/B1: 2.29887  Sterimol/B2: 5.04726  Sterimol/B3: 5.13595
  Sterimol/B4: 7.68543  Sterimol/L: 14.493 
 
 Surface and Volume Properties
  Accessible surface: 607.687  Positive charged surface: 260.714  Negative charged surface: 291.688  Volume: 339.125
  Hydrophobic surface: 383.636  Hydrophilic surface: 224.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03075840
PUBCHEM-ZINC03779887