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CHEMDIV-ZINC00112262

 MMsINC code: MMs00833435
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(CC(O)CN1C(=O)C(NC1=O)(C)C)c1ccc(cc1)C1CCC=C1
InChI:   InChI=1/C19H24N2O4/c1-19(2)17(23)21(18(24)20-19)11-15(22)12-25-16-9-7-14(8-10-16)13-5-3-4-6-13/h3,5,7-10,13,15,22H,4,6,11-12H2,1-2H3,(H,20,24)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.91938  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393616  Sterimol/B1: 3.2977  Sterimol/B2: 3.31199  Sterimol/B3: 4.88632
  Sterimol/B4: 4.94367  Sterimol/L: 19.8503 
 
 Surface and Volume Properties
  Accessible surface: 628.127  Positive charged surface: 412.806  Negative charged surface: 215.321  Volume: 335.875
  Hydrophobic surface: 432.102  Hydrophilic surface: 196.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.