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PEPTECH-ZINC02575657

 MMsINC code: MMs02616800
Type: Ionized
Formula: C26H21F3NO4-
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)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.451 g/mol  logS: -7.11677  SlogP: 4.60667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183574  Sterimol/B1: 3.05814  Sterimol/B2: 5.1673  Sterimol/B3: 6.23036
  Sterimol/B4: 8.04842  Sterimol/L: 15.8014 
 
 Surface and Volume Properties
  Accessible surface: 674.496  Positive charged surface: 311.889  Negative charged surface: 353.947  Volume: 417.875
  Hydrophobic surface: 449.232  Hydrophilic surface: 225.264
 
 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:


MMs02616799
PEPTECH-ZINC02575657