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PEPTECH-ZINC02585898

 MMsINC code: MMs02616920
Type: Ionized
Formula: C25H19F3NO4-
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)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.424 g/mol  logS: -7.0553  SlogP: 4.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767419  Sterimol/B1: 3.27405  Sterimol/B2: 4.04265  Sterimol/B3: 4.31256
  Sterimol/B4: 8.77194  Sterimol/L: 16.1164 
 
 Surface and Volume Properties
  Accessible surface: 692.851  Positive charged surface: 318.407  Negative charged surface: 364.121  Volume: 398.75
  Hydrophobic surface: 500.666  Hydrophilic surface: 192.185
 
 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: 0
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Parent related molecule:


MMs02616919
PEPTECH-ZINC02585898