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AURORAFEINCHEMIE-ZINC05321908

 MMsINC code: MMs00473714
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)NC(CC(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-13(2)11-17(21(26)27)22-19(24)16-10-6-7-14-12-23(20(25)18(14)16)15-8-4-3-5-9-15/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.07267  SlogP: 3.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849378  Sterimol/B1: 2.95815  Sterimol/B2: 5.58211  Sterimol/B3: 5.90348
  Sterimol/B4: 6.35444  Sterimol/L: 17.5427 
 
 Surface and Volume Properties
  Accessible surface: 631.671  Positive charged surface: 382.657  Negative charged surface: 249.014  Volume: 348.375
  Hydrophobic surface: 457.987  Hydrophilic surface: 173.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00473715
AURORAFEINCHEMIE-ZINC05321908