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ASINEX-ZINC00780331

 MMsINC code: MMs00160234
Type: Ionized
Formula: C22H16NO7-
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2cc(O)c(cc2)C(=O)[O-])\C(=O)C
1(C)C
InChI:   InChI=1/C22H17NO7/c1-22(2)20(26)14(10-23-12-5-6-13(21(27)28)15(24)9-12)18-16(30-22)7-3-11-4-8-17(25)29-19(11)18/h3-10,23-24H,1-2H3,(H,27,28)/p-1/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.37 g/mol  logS: -5.67041  SlogP: 1.881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430249  Sterimol/B1: 2.17747  Sterimol/B2: 3.32681  Sterimol/B3: 4.47819
  Sterimol/B4: 9.71205  Sterimol/L: 16.5898 
 
 Surface and Volume Properties
  Accessible surface: 625.705  Positive charged surface: 314.002  Negative charged surface: 311.703  Volume: 353.375
  Hydrophobic surface: 396.667  Hydrophilic surface: 229.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00160232
ASINEX-ZINC00780331