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ENAMINE-ZINC06944012

 MMsINC code: MMs01715650
Type: Neutral
Formula: C18H16F3N3O5
SMILES:   FC(F)(F)C=1C=CC(=O)N(C=1)CC(OC(C(=O)NC(=O)NC)c1ccccc1)=O
InChI:   InChI=1/C18H16F3N3O5/c1-22-17(28)23-16(27)15(11-5-3-2-4-6-11)29-14(26)10-24-9-12(18(19,20)21)7-8-13(24)25/h2-9,15H,10H2,1H3,(H2,22,23,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.336 g/mol  logS: -4.2541  SlogP: 2.0865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664443  Sterimol/B1: 3.32877  Sterimol/B2: 3.39991  Sterimol/B3: 3.87537
  Sterimol/B4: 8.2613  Sterimol/L: 18.1369 
 
 Surface and Volume Properties
  Accessible surface: 651.966  Positive charged surface: 341.166  Negative charged surface: 310.8  Volume: 340
  Hydrophobic surface: 386.775  Hydrophilic surface: 265.191
 
 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.