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IBS-ZINC02114757

 MMsINC code: MMs01788456
Type: Ionized
Formula: C23H19N2O5-
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C23H20N2O5/c1-30-18-12-6-15(7-13-18)14-21(26)24-17-10-8-16(9-11-17)22(27)25-20-5-3-2-4-19(20)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)=75.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.66656  SlogP: 2.49217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355252  Sterimol/B1: 3.15323  Sterimol/B2: 3.23288  Sterimol/B3: 4.68837
  Sterimol/B4: 7.28466  Sterimol/L: 21.7307 
 
 Surface and Volume Properties
  Accessible surface: 687.583  Positive charged surface: 392.327  Negative charged surface: 295.257  Volume: 377.25
  Hydrophobic surface: 532.168  Hydrophilic surface: 155.415
 
 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:


MMs01788455
IBS-ZINC02114757