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ASINEX-ZINC00847048

 MMsINC code: MMs00190652
Type: Tautomer
Formula: C18H14N2O6
SMILES:   Oc1ccc(N2C(C(C(=O)C)C(=O)C2=O)c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C18H14N2O6/c1-10(21)15-16(11-3-2-4-13(9-11)20(25)26)19(18(24)17(15)23)12-5-7-14(22)8-6-12/h2-9,15-16,22H,1H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.318 g/mol  logS: -4.25254  SlogP: 2.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161426  Sterimol/B1: 3.22946  Sterimol/B2: 4.81773  Sterimol/B3: 4.95586
  Sterimol/B4: 7.33642  Sterimol/L: 13.2486 
 
 Surface and Volume Properties
  Accessible surface: 531.461  Positive charged surface: 250.112  Negative charged surface: 281.349  Volume: 303.5
  Hydrophobic surface: 298.679  Hydrophilic surface: 232.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00190651
ASINEX-ZINC00847048