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NCID-ZINC05028411

 MMsINC code: MMs02429612
Type: Neutral
Formula: C21H21N3O9
SMILES:   O(C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(OC)=O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C21H21N3O9/c1-31-19(26)11-17(20(27)33-16-9-7-15(8-10-16)24(29)30)23-18(25)12-22-21(28)32-13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,28)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6292 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: 0.0341068  Sterimol/B1: 2.52005  Sterimol/B2: 3.59698  Sterimol/B3: 4.19859
  Sterimol/B4: 9.93996  Sterimol/L: 23.7595 
 
 Surface and Volume Properties
  Accessible surface: 762.481  Positive charged surface: 445.619  Negative charged surface: 316.861  Volume: 401.5
  Hydrophobic surface: 525.527  Hydrophilic surface: 236.954
 
 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.