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NCID-ZINC05028476

 MMsINC code: MMs02429657
Type: Neutral
Formula: C21H22N4O9
SMILES:   O(C(=O)CNC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CO)c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C21H22N4O9/c26-12-17(24-18(27)10-23-21(30)33-13-14-4-2-1-3-5-14)20(29)22-11-19(28)34-16-8-6-15(7-9-16)25(31)32/h1-9,17,26H,10-13H2,(H,22,29)(H,23,30)(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.426 g/mol  logS: -4.68116  SlogP: 0.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264134  Sterimol/B1: 2.76322  Sterimol/B2: 3.38985  Sterimol/B3: 4.33518
  Sterimol/B4: 6.12949  Sterimol/L: 26.8377 
 
 Surface and Volume Properties
  Accessible surface: 815.519  Positive charged surface: 463.777  Negative charged surface: 351.742  Volume: 409.875
  Hydrophobic surface: 490.172  Hydrophilic surface: 325.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.