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IBS-ZINC06623673

 MMsINC code: MMs01957528
Type: Ionized
Formula: C19H16N3O6-
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN1C(=O)c2c(NC1=O)cccc2)C(=O)[O-]
InChI:   InChI=1/C19H17N3O6/c23-12-7-5-11(6-8-12)9-15(18(26)27)20-16(24)10-22-17(25)13-3-1-2-4-14(13)21-19(22)28/h1-8,15,23H,9-10H2,(H,20,24)(H,21,28)(H,26,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.352 g/mol  logS: -3.72819  SlogP: -0.14273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104734  Sterimol/B1: 2.31247  Sterimol/B2: 5.80883  Sterimol/B3: 5.98276
  Sterimol/B4: 6.51286  Sterimol/L: 14.9686 
 
 Surface and Volume Properties
  Accessible surface: 604.313  Positive charged surface: 324.798  Negative charged surface: 279.515  Volume: 335.75
  Hydrophobic surface: 355.159  Hydrophilic surface: 249.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01957527
IBS-ZINC06623673