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IBS-ZINC01814800

 MMsINC code: MMs01776650
Type: Ionized
Formula: C19H17N2O5-
SMILES:   Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C19H18N2O5/c22-15-8-6-13(7-9-15)12-16(19(26)20-11-10-17(23)24)21-18(25)14-4-2-1-3-5-14/h1-9,12,22H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/p-1/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.354 g/mol  logS: -3.81911  SlogP: 0.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088336  Sterimol/B1: 2.60973  Sterimol/B2: 3.52687  Sterimol/B3: 4.11744
  Sterimol/B4: 9.09314  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 621.588  Positive charged surface: 346.735  Negative charged surface: 274.852  Volume: 326.875
  Hydrophobic surface: 414.821  Hydrophilic surface: 206.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01776648
IBS-ZINC01814800