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ASINEX-ZINC00780331

 MMsINC code: MMs00160235
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)=95.0518 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: 0.0521381  Sterimol/B1: 2.4614  Sterimol/B2: 3.8603  Sterimol/B3: 4.36384
  Sterimol/B4: 8.28256  Sterimol/L: 16.2818 
 
 Surface and Volume Properties
  Accessible surface: 613.998  Positive charged surface: 307.359  Negative charged surface: 306.639  Volume: 354.875
  Hydrophobic surface: 386.952  Hydrophilic surface: 227.046
 
 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