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PEPTECH-ZINC02585892

 MMsINC code: MMs02616912
Type: Ionized
Formula: C25H19F3NO4-
SMILES:   FC(F)(F)c1cc(ccc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-
]
InChI:   InChI=1/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)22(13-23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2042 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: 0.150877  Sterimol/B1: 3.46036  Sterimol/B2: 5.57183  Sterimol/B3: 5.80305
  Sterimol/B4: 6.60571  Sterimol/L: 16.8355 
 
 Surface and Volume Properties
  Accessible surface: 712.7  Positive charged surface: 322.351  Negative charged surface: 380.87  Volume: 400.25
  Hydrophobic surface: 484.949  Hydrophilic surface: 227.751
 
 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:


MMs02616911
PEPTECH-ZINC02585892