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PEPTECH-ZINC02385868

 MMsINC code: MMs02616319
Type: Ionized
Formula: C25H20F2NO4-
SMILES:   Fc1cc(ccc1F)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C25H21F2NO4/c26-22-10-9-15(12-23(22)27)11-16(13-24(29)30)28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,12,16,21H,11,13-14H2,(H,28,31)(H,29,30)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.434 g/mol  logS: -6.65018  SlogP: 3.55457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510252  Sterimol/B1: 3.16864  Sterimol/B2: 3.49591  Sterimol/B3: 4.57635
  Sterimol/B4: 8.59245  Sterimol/L: 19.0956 
 
 Surface and Volume Properties
  Accessible surface: 698.227  Positive charged surface: 345.965  Negative charged surface: 342.966  Volume: 396.625
  Hydrophobic surface: 577.989  Hydrophilic surface: 120.238
 
 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:


MMs02616318
PEPTECH-ZINC02385868