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IBS-ZINC01210802

 MMsINC code: MMs01762579
Type: Ionized
Formula: C23H19N2O5-
SMILES:   Oc1ccc(cc1)CC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C23H20N2O5/c26-17-12-10-15(11-13-17)14-20(23(29)30)25-22(28)18-8-4-5-9-19(18)24-21(27)16-6-2-1-3-7-16/h1-13,20,26H,14H2,(H,24,27)(H,25,28)(H,29,30)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.22471  SlogP: 1.73547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174731  Sterimol/B1: 3.06786  Sterimol/B2: 4.81969  Sterimol/B3: 5.88218
  Sterimol/B4: 7.52184  Sterimol/L: 14.5765 
 
 Surface and Volume Properties
  Accessible surface: 591.706  Positive charged surface: 319.594  Negative charged surface: 272.113  Volume: 377.875
  Hydrophobic surface: 438.431  Hydrophilic surface: 153.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01762578
IBS-ZINC01210802