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IBS-ZINC02299581

 MMsINC code: MMs01827171
Type: Neutral
Formula: C17H22N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)=C(C)C)C(C)C
InChI:   InChI=1/C17H22N2O4/c1-10(2)13(16(21)19-14(11(3)4)17(22)23)18-15(20)12-8-6-5-7-9-12/h5-9,11,14H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.02585  SlogP: 1.9357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796438  Sterimol/B1: 3.19363  Sterimol/B2: 3.60732  Sterimol/B3: 4.89448
  Sterimol/B4: 7.36741  Sterimol/L: 15.7513 
 
 Surface and Volume Properties
  Accessible surface: 566.825  Positive charged surface: 341.225  Negative charged surface: 225.599  Volume: 307.625
  Hydrophobic surface: 402.924  Hydrophilic surface: 163.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01827172
IBS-ZINC02299581