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PEPTECH-ZINC02385847

 MMsINC code: MMs02616299
Type: Ionized
Formula: C25H17F5NO4-
SMILES:   Fc1c(CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)CC(=O)[O-])c(F)c(F)c(
F)c1F
InChI:   InChI=1/C25H18F5NO4/c26-20-17(21(27)23(29)24(30)22(20)28)9-12(10-19(32)33)31-25(34)35-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-8,12,18H,9-11H2,(H,31,34)(H,32,33)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.404 g/mol  logS: -7.53512  SlogP: 3.97187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173722  Sterimol/B1: 3.93561  Sterimol/B2: 4.48187  Sterimol/B3: 5.98706
  Sterimol/B4: 6.8333  Sterimol/L: 15.7396 
 
 Surface and Volume Properties
  Accessible surface: 676.088  Positive charged surface: 313.759  Negative charged surface: 351.591  Volume: 406
  Hydrophobic surface: 554.042  Hydrophilic surface: 122.046
 
 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:


MMs02616298
PEPTECH-ZINC02385847