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PUBCHEM-ZINC06073935

 MMsINC code: MMs03526650
Type: Neutral
Formula: C17H20N2O9
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.352 g/mol  logS: -3.39037  SlogP: 1.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184529  Sterimol/B1: 3.15793  Sterimol/B2: 3.4184  Sterimol/B3: 6.24013
  Sterimol/B4: 7.93125  Sterimol/L: 17.3192 
 
 Surface and Volume Properties
  Accessible surface: 642.237  Positive charged surface: 354.923  Negative charged surface: 287.314  Volume: 338.625
  Hydrophobic surface: 454.859  Hydrophilic surface: 187.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.