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PEPTECH-ZINC02385882

 MMsINC code: MMs02616332
Type: Ionized
Formula: C25H21INO4-
SMILES:   Ic1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C25H22INO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.35 g/mol  logS: -7.05174  SlogP: 3.88097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143881  Sterimol/B1: 4.17969  Sterimol/B2: 4.34291  Sterimol/B3: 5.27351
  Sterimol/B4: 8.28831  Sterimol/L: 15.8463 
 
 Surface and Volume Properties
  Accessible surface: 689.033  Positive charged surface: 319.5  Negative charged surface: 359.999  Volume: 422.25
  Hydrophobic surface: 560.318  Hydrophilic surface: 128.715
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02616331
PEPTECH-ZINC02385882