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PEPTECH-ZINC02389807

 MMsINC code: MMs02616538
Type: Neutral
Formula: C25H22FNO4
SMILES:   Fc1cc(ccc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H22FNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.452 g/mol  logS: -6.09475  SlogP: 4.75017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878535  Sterimol/B1: 2.63022  Sterimol/B2: 3.95322  Sterimol/B3: 5.12184
  Sterimol/B4: 8.77843  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 685.477  Positive charged surface: 378.582  Negative charged surface: 297.308  Volume: 393.375
  Hydrophobic surface: 571.615  Hydrophilic surface: 113.862
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02616539
PEPTECH-ZINC02389807