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ENAMINE-ZINC06590286

 MMsINC code: MMs01681452
Type: Ionized
Formula: C19H18N3O7-
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1NC(CC(=O)Nc1cc(ccc1)C(=O)C)C(=O)[O
-]
InChI:   InChI=1/C19H19N3O7/c1-11(23)12-4-3-5-13(8-12)20-18(24)10-16(19(25)26)21-15-9-14(22(27)28)6-7-17(15)29-2/h3-9,16,21H,10H2,1-2H3,(H,20,24)(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.367 g/mol  logS: -4.46886  SlogP: 1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180697  Sterimol/B1: 2.2971  Sterimol/B2: 3.9453  Sterimol/B3: 6.90611
  Sterimol/B4: 8.65985  Sterimol/L: 15.794 
 
 Surface and Volume Properties
  Accessible surface: 667.286  Positive charged surface: 351.301  Negative charged surface: 315.985  Volume: 354.125
  Hydrophobic surface: 417.727  Hydrophilic surface: 249.559
 
 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:


MMs01681451
ENAMINE-ZINC06590286