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NCID-ZINC05028418

 MMsINC code: MMs02429619
Type: Neutral
Formula: C20H21N3O8
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CO
InChI:   InChI=1/C20H21N3O8/c24-11-17(22-20(27)31-13-14-4-2-1-3-5-14)19(26)21-10-18(25)30-12-15-6-8-16(9-7-15)23(28)29/h1-9,17,24H,10-13H2,(H,21,26)(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.401 g/mol  logS: -4.54416  SlogP: 1.5743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277985  Sterimol/B1: 2.76436  Sterimol/B2: 3.11477  Sterimol/B3: 4.47463
  Sterimol/B4: 6.54787  Sterimol/L: 24.6185 
 
 Surface and Volume Properties
  Accessible surface: 754.385  Positive charged surface: 426.076  Negative charged surface: 328.308  Volume: 383.125
  Hydrophobic surface: 476.719  Hydrophilic surface: 277.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.