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PEPTECH-ZINC02585891

 MMsINC code: MMs02616909
Type: Neutral
Formula: C25H20F3NO4
SMILES:   FC(F)(F)c1ccccc1C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)21-12-6-5-11-19(21)22(13-23(30)31)29-24(32)33-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.432 g/mol  logS: -6.79485  SlogP: 6.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167977  Sterimol/B1: 3.95893  Sterimol/B2: 4.40336  Sterimol/B3: 5.93187
  Sterimol/B4: 7.53512  Sterimol/L: 15.0407 
 
 Surface and Volume Properties
  Accessible surface: 687.081  Positive charged surface: 341.913  Negative charged surface: 335.571  Volume: 398.25
  Hydrophobic surface: 496.412  Hydrophilic surface: 190.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02616910
PEPTECH-ZINC02585891