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AURORAFEINCHEMIE-ZINC05218852

 MMsINC code: MMs00472966
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(c1ccc(NC(=O)NC(CC(C)C)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C19H22N2O4/c1-13(2)12-17(18(22)23)21-19(24)20-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,22,23)(H2,20,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -4.76616  SlogP: 4.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491435  Sterimol/B1: 2.51937  Sterimol/B2: 2.7929  Sterimol/B3: 4.01781
  Sterimol/B4: 7.44774  Sterimol/L: 17.9749 
 
 Surface and Volume Properties
  Accessible surface: 628.112  Positive charged surface: 382.205  Negative charged surface: 245.907  Volume: 332
  Hydrophobic surface: 455.832  Hydrophilic surface: 172.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00472967
AURORAFEINCHEMIE-ZINC05218852