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IBS-ZINC03999015

 MMsINC code: MMs01873588
Type: Neutral
Formula: C12H14N2O8
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(cc([N+](=O)[O-])c1)C(O)=O
InChI:   InChI=1/C12H14N2O8/c15-4-8-9(16)10(17)11(22-8)13-6-1-5(12(18)19)2-7(3-6)14(20)21/h1-3,8-11,13,15-17H,4H2,(H,18,19)/t8-,9+,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.25 g/mol  logS: -1.50556  SlogP: -0.8561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890532  Sterimol/B1: 3.50045  Sterimol/B2: 4.15038  Sterimol/B3: 4.47866
  Sterimol/B4: 5.63727  Sterimol/L: 14.2173 
 
 Surface and Volume Properties
  Accessible surface: 519.425  Positive charged surface: 303.732  Negative charged surface: 215.693  Volume: 252.875
  Hydrophobic surface: 192.544  Hydrophilic surface: 326.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01873589
IBS-ZINC03999015