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PUBCHEM-ZINC02043203

 MMsINC code: MMs02863945
Type: Ionized
Formula: C13H16N2O8P-
SMILES:   P(OCc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCC(=O)NCC(=O)[O-]
InChI:   InChI=1/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.251 g/mol  logS: -2.33688  SlogP: -0.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421515  Sterimol/B1: 2.43314  Sterimol/B2: 4.47735  Sterimol/B3: 4.67947
  Sterimol/B4: 4.87545  Sterimol/L: 20.4422 
 
 Surface and Volume Properties
  Accessible surface: 612.274  Positive charged surface: 305.554  Negative charged surface: 306.72  Volume: 296
  Hydrophobic surface: 304.755  Hydrophilic surface: 307.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02863944
PUBCHEM-ZINC02043203