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PUBCHEM-ZINC02043203

 MMsINC code: MMs02863944
Type: Neutral
Formula: C13H17N2O8P
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)

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Potential Energy
Epot(MMFF94)=29.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.259 g/mol  logS: -2.07643  SlogP: 0.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352757  Sterimol/B1: 2.44951  Sterimol/B2: 4.21071  Sterimol/B3: 4.5756
  Sterimol/B4: 4.91539  Sterimol/L: 21.3703 
 
 Surface and Volume Properties
  Accessible surface: 619.789  Positive charged surface: 337.792  Negative charged surface: 281.997  Volume: 297.125
  Hydrophobic surface: 300.762  Hydrophilic surface: 319.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02863945
PUBCHEM-ZINC02043203