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PEPTECH-ZINC02585892

 MMsINC code: MMs02616911
Type: Neutral
Formula: C25H20F3NO4
SMILES:   FC(F)(F)c1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)22(13-23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,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)=80.2878 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: 0.176067  Sterimol/B1: 3.27955  Sterimol/B2: 5.79977  Sterimol/B3: 5.93389
  Sterimol/B4: 6.99999  Sterimol/L: 16.8132 
 
 Surface and Volume Properties
  Accessible surface: 712.1  Positive charged surface: 346.293  Negative charged surface: 356.382  Volume: 398.625
  Hydrophobic surface: 479.086  Hydrophilic surface: 233.014
 
 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


MMs02616912
PEPTECH-ZINC02585892