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PUBCHEM-ZINC04557176

MMsINC code: MMs03133817

Type: Neutral
Formula: C17H22N2O11
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1ccccc1[N+](=O)[O-])C(O)=
O
InChI:   InChI=1/C17H22N2O11/c1-8(21)18-13-10(22)6-17(16(25)26,30-15(13)14(24)11(23)7-20)29-12-5-3-2-4-9(12)19(27)28/h2-5,10-11,13-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t10-,11-,13-,14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=167.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.366 g/mol  logS: -2.14031  SlogP: -1.8769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252854  Sterimol/B1: 4.87574  Sterimol/B2: 5.01879  Sterimol/B3: 5.0697
  Sterimol/B4: 6.91986  Sterimol/L: 14.9814 
 
 Surface and Volume Properties
  Accessible surface: 606.332  Positive charged surface: 370.07  Negative charged surface: 236.262  Volume: 352.375
  Hydrophobic surface: 287.373  Hydrophilic surface: 318.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03133818
PUBCHEM-ZINC04557176