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CHEMBRIDGE-ZINC01178009

 MMsINC code: MMs00681102
Type: Ionized
Formula: C23H19N2O5-
SMILES:   O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1C
InChI:   InChI=1/C23H20N2O5/c1-15-6-2-5-9-20(15)30-14-21(26)24-17-12-10-16(11-13-17)22(27)25-19-8-4-3-7-18(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.792  SlogP: 2.62832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725772  Sterimol/B1: 2.41929  Sterimol/B2: 2.77296  Sterimol/B3: 3.57523
  Sterimol/B4: 7.31995  Sterimol/L: 23.1193 
 
 Surface and Volume Properties
  Accessible surface: 694.203  Positive charged surface: 373.943  Negative charged surface: 320.259  Volume: 380
  Hydrophobic surface: 539.9  Hydrophilic surface: 154.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00681101
CHEMBRIDGE-ZINC01178009