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PUBCHEM-ZINC05889652

 MMsINC code: MMs03431061
Type: Neutral
Formula: C13H17N2O8P
SMILES:   P(OCC1OC(n2c3c(nc2)cc(OC)cc3)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.259 g/mol  logS: -1.10114  SlogP: -1.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621042  Sterimol/B1: 3.20846  Sterimol/B2: 3.68639  Sterimol/B3: 4.17382
  Sterimol/B4: 5.41005  Sterimol/L: 17.9036 
 
 Surface and Volume Properties
  Accessible surface: 574.891  Positive charged surface: 379.363  Negative charged surface: 195.527  Volume: 290.625
  Hydrophobic surface: 296.255  Hydrophilic surface: 278.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03431062
PUBCHEM-ZINC05889652