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IBS-ZINC02297829

 MMsINC code: MMs01826788
Type: Ionized
Formula: C19H17N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(=O)[O-]
InChI:   InChI=1/C19H18N2O5/c1-26-15-9-7-13(8-10-15)11-16(19(25)20-12-17(22)23)21-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/p-1/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.354 g/mol  logS: -4.34952  SlogP: 0.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913484  Sterimol/B1: 3.86874  Sterimol/B2: 3.90245  Sterimol/B3: 5.46797
  Sterimol/B4: 9.01261  Sterimol/L: 16.2587 
 
 Surface and Volume Properties
  Accessible surface: 634.408  Positive charged surface: 366.429  Negative charged surface: 267.98  Volume: 332
  Hydrophobic surface: 467.446  Hydrophilic surface: 166.962
 
 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:


MMs01826787
IBS-ZINC02297829