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NCID-ZINC05028410

 MMsINC code: MMs02429611
Type: Neutral
Formula: C21H21N3O9
SMILES:   O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CC(OC)=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C21H21N3O9/c1-31-18(25)11-17(23-21(28)32-13-14-5-3-2-4-6-14)20(27)22-12-19(26)33-16-9-7-15(8-10-16)24(29)30/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.411 g/mol  logS: -5.00122  SlogP: 1.7409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327228  Sterimol/B1: 2.45612  Sterimol/B2: 3.29517  Sterimol/B3: 3.94244
  Sterimol/B4: 9.0544  Sterimol/L: 24.116 
 
 Surface and Volume Properties
  Accessible surface: 771.284  Positive charged surface: 444.761  Negative charged surface: 326.523  Volume: 401.375
  Hydrophobic surface: 532.139  Hydrophilic surface: 239.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.