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IBS-ZINC06623763

 MMsINC code: MMs01957650
Type: Ionized
Formula: C22H18N3O4-
SMILES:   O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C22H19N3O4/c1-12(22(27)28)23-21(26)18-11-16-15-8-3-4-9-17(15)24-20(16)19(25-18)13-6-5-7-14(10-13)29-2/h3-12,24H,1-2H3,(H,23,26)(H,27,28)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.403 g/mol  logS: -5.59143  SlogP: 2.2599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08841  Sterimol/B1: 2.75819  Sterimol/B2: 3.86218  Sterimol/B3: 5.2077
  Sterimol/B4: 10.3289  Sterimol/L: 16.8069 
 
 Surface and Volume Properties
  Accessible surface: 664.196  Positive charged surface: 376.588  Negative charged surface: 275.551  Volume: 363
  Hydrophobic surface: 487.71  Hydrophilic surface: 176.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01957649
IBS-ZINC06623763