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PUBCHEM-ZINC03870760

 MMsINC code: MMs03079863
Type: Neutral
Formula: C13H19N2O9P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC(CC(O)=O)(C(O)=O)C)(O)(O)=O
InChI:   InChI=1/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.17236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.274 g/mol  logS: 0.18585  SlogP: -0.56758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995869  Sterimol/B1: 2.06884  Sterimol/B2: 3.25036  Sterimol/B3: 3.63626
  Sterimol/B4: 10.6934  Sterimol/L: 14.0377 
 
 Surface and Volume Properties
  Accessible surface: 574.295  Positive charged surface: 349.085  Negative charged surface: 225.21  Volume: 302.875
  Hydrophobic surface: 197.276  Hydrophilic surface: 377.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079864
PUBCHEM-ZINC03870760