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PUBCHEM-ZINC02576358

 MMsINC code: MMs02903615
Type: Neutral
Formula: C21H18N2O7
SMILES:   OC(=O)C(NC(=O)\C=C\C(O)=O)CNC(=O)c1ccc(cc1)C(=O)c1ccccc1
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)/b11-10+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.27389  SlogP: 0.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363961  Sterimol/B1: 2.7104  Sterimol/B2: 4.1211  Sterimol/B3: 5.32618
  Sterimol/B4: 8.57046  Sterimol/L: 17.1812 
 
 Surface and Volume Properties
  Accessible surface: 691.541  Positive charged surface: 357.322  Negative charged surface: 334.219  Volume: 366.25
  Hydrophobic surface: 387.05  Hydrophilic surface: 304.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02903616
PUBCHEM-ZINC02576358