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OTAVA-ZINC01156979

 MMsINC code: MMs02559251
Type: Ionized
Formula: C18H13F3N3O5-
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1cccnc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H14F3N3O5/c19-18(20,21)17(29)12(14(25)11-2-1-7-22-8-11)13(23-16(28)24-17)9-3-5-10(6-4-9)15(26)27/h1-8,12-13,29H,(H,26,27)(H2,23,24,28)/p-1/t12-,13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.312 g/mol  logS: -3.28492  SlogP: 1.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210683  Sterimol/B1: 2.31627  Sterimol/B2: 3.18811  Sterimol/B3: 4.46365
  Sterimol/B4: 8.57614  Sterimol/L: 14.0396 
 
 Surface and Volume Properties
  Accessible surface: 560.432  Positive charged surface: 263.365  Negative charged surface: 297.067  Volume: 323.5
  Hydrophobic surface: 246.624  Hydrophilic surface: 313.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02559250
OTAVA-ZINC01156979