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PUBCHEM-ZINC05647240

MMsINC code: MMs03334108

Type: Ionized
Formula: C15H13N2O5-
SMILES:   O(NC(Cc1ccccc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O5/c18-15(19)14(10-11-4-2-1-3-5-11)16-22-13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.278 g/mol  logS: -4.00844  SlogP: 0.83937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117969  Sterimol/B1: 2.54879  Sterimol/B2: 2.99334  Sterimol/B3: 3.32584
  Sterimol/B4: 9.205  Sterimol/L: 13.2606 
 
 Surface and Volume Properties
  Accessible surface: 500.253  Positive charged surface: 232.296  Negative charged surface: 267.957  Volume: 270.25
  Hydrophobic surface: 319.472  Hydrophilic surface: 180.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03334107
PUBCHEM-ZINC05647240