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ASINEX-ZINC00362134

MMsINC code: MMs00124370

Type: Neutral
Formula: C13H18N2O7
SMILES:   O1C(C(O)CO)C(O)C(O)C1Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3/t9-,10-,11+,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.294 g/mol  logS: -1.49409  SlogP: -0.88498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240144  Sterimol/B1: 2.38656  Sterimol/B2: 2.46671  Sterimol/B3: 6.54574
  Sterimol/B4: 6.70576  Sterimol/L: 13.371 
 
 Surface and Volume Properties
  Accessible surface: 536.33  Positive charged surface: 321.754  Negative charged surface: 214.577  Volume: 270.875
  Hydrophobic surface: 272.003  Hydrophilic surface: 264.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.