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ANALYTICONDISCOVERY-ZINC05399351

 MMsINC code: MMs00036312
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1C2C(OCC2O)C(NC(=O)Nc2ccc(cc2)C(C)(C)C)C1
InChI:   InChI=1/C17H24N2O4/c1-17(2,3)10-4-6-11(7-5-10)18-16(21)19-12-8-22-15-13(20)9-23-14(12)15/h4-7,12-15,20H,8-9H2,1-3H3,(H2,18,19,21)/t12-,13+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=101.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -3.82819  SlogP: 1.6327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402898  Sterimol/B1: 2.3515  Sterimol/B2: 2.53584  Sterimol/B3: 4.88714
  Sterimol/B4: 5.46142  Sterimol/L: 18.7066 
 
 Surface and Volume Properties
  Accessible surface: 583.017  Positive charged surface: 429.569  Negative charged surface: 153.448  Volume: 309.875
  Hydrophobic surface: 395.411  Hydrophilic surface: 187.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.