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PUBCHEM-ZINC02576360

 MMsINC code: MMs02903617
Type: Neutral
Formula: C21H16N2O6
SMILES:   O=C1N(C(CNC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(O)=O)C(=O)C=C1
InChI:   InChI=1/C21H16N2O6/c24-17-10-11-18(25)23(17)16(21(28)29)12-22-20(27)15-8-6-14(7-9-15)19(26)13-4-2-1-3-5-13/h1-11,16H,12H2,(H,22,27)(H,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -4.70821  SlogP: 1.0256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0688766  Sterimol/B1: 2.98665  Sterimol/B2: 3.40221  Sterimol/B3: 5.36717
  Sterimol/B4: 7.58758  Sterimol/L: 17.6494 
 
 Surface and Volume Properties
  Accessible surface: 633.005  Positive charged surface: 308.781  Negative charged surface: 324.224  Volume: 349.125
  Hydrophobic surface: 409.333  Hydrophilic surface: 223.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02903618
PUBCHEM-ZINC02576360