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PEPTECH-ZINC02575657

 MMsINC code: MMs02616799
Type: Neutral
Formula: C26H22F3NO4
SMILES:   FC(F)(F)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C26H22F3NO4/c27-26(28,29)17-11-9-16(10-12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.459 g/mol  logS: -6.85632  SlogP: 5.94137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218504  Sterimol/B1: 2.83769  Sterimol/B2: 5.89923  Sterimol/B3: 7.61081
  Sterimol/B4: 8.22159  Sterimol/L: 15.4181 
 
 Surface and Volume Properties
  Accessible surface: 698.216  Positive charged surface: 354.314  Negative charged surface: 334.629  Volume: 418.5
  Hydrophobic surface: 483.964  Hydrophilic surface: 214.252
 
 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


MMs02616800
PEPTECH-ZINC02575657