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CHEMSTAR-ZINC02432104

 MMsINC code: MMs01081241
Type: Ionized
Formula: C22H14N2O8-2
SMILES:   Oc1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(C(=O)[O-])c(O)cc2)cc1C(=O)
[O-]
InChI:   InChI=1/C22H16N2O8/c25-17-7-5-13(9-15(17)21(29)30)23-19(27)11-1-2-12(4-3-11)20(28)24-14-6-8-18(26)16(10-14)22(31)32/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.36 g/mol  logS: -5.06066  SlogP: 0.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293507  Sterimol/B1: 2.42948  Sterimol/B2: 3.79095  Sterimol/B3: 3.9494
  Sterimol/B4: 5.8961  Sterimol/L: 22.4897 
 
 Surface and Volume Properties
  Accessible surface: 672.513  Positive charged surface: 299.858  Negative charged surface: 372.656  Volume: 366.5
  Hydrophobic surface: 365.829  Hydrophilic surface: 306.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs01081240
CHEMSTAR-ZINC02432104