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IBS-ZINC02083257

 MMsINC code: MMs01781723
Type: Neutral
Formula: C21H20N2O4
SMILES:   OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/C=C/c1ccccc1
InChI:   InChI=1/C21H20N2O4/c24-19(25)14-15-22-21(27)18(13-7-10-16-8-3-1-4-9-16)23-20(26)17-11-5-2-6-12-17/h1-13H,14-15H2,(H,22,27)(H,23,26)(H,24,25)/b10-7+,18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.73988  SlogP: 2.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314237  Sterimol/B1: 3.08405  Sterimol/B2: 3.30207  Sterimol/B3: 3.47911
  Sterimol/B4: 11.3843  Sterimol/L: 17.9495 
 
 Surface and Volume Properties
  Accessible surface: 672.658  Positive charged surface: 364.855  Negative charged surface: 307.802  Volume: 353.25
  Hydrophobic surface: 503.211  Hydrophilic surface: 169.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01781724
IBS-ZINC02083257