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PEPTECH-ZINC02386922

 MMsINC code: MMs02616485
Type: Ionized
Formula: C25H19F3NO4-
SMILES:   FC(F)(F)c1ccccc1CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.424 g/mol  logS: -7.23485  SlogP: 4.21657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166121  Sterimol/B1: 2.54139  Sterimol/B2: 4.88522  Sterimol/B3: 5.9417
  Sterimol/B4: 7.40744  Sterimol/L: 16.0624 
 
 Surface and Volume Properties
  Accessible surface: 638.32  Positive charged surface: 303.652  Negative charged surface: 323.631  Volume: 398.5
  Hydrophobic surface: 460.203  Hydrophilic surface: 178.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02616484
PEPTECH-ZINC02386922