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PUBCHEM-ZINC02576358

 MMsINC code: MMs02903616
Type: Ionized
Formula: C21H16N2O7-2
SMILES:   O=C(c1ccc(cc1)C(=O)NCC(NC(=O)\C=C\C(=O)[O-])C(=O)[O-])c1cccc
c1
InChI:   InChI=1/C21H18N2O7/c24-17(10-11-18(25)26)23-16(21(29)30)12-22-20(28)15-8-6-14(7-9-15)19(27)13-4-2-1-3-5-13/h1-11,16H,12H2,(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-2/b11-10+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.366 g/mol  logS: -4.79479  SlogP: -1.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567397  Sterimol/B1: 2.89714  Sterimol/B2: 4.22075  Sterimol/B3: 5.20323
  Sterimol/B4: 7.65888  Sterimol/L: 17.4194 
 
 Surface and Volume Properties
  Accessible surface: 670.633  Positive charged surface: 313.985  Negative charged surface: 356.648  Volume: 363.875
  Hydrophobic surface: 375.168  Hydrophilic surface: 295.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02903615
PUBCHEM-ZINC02576358