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ENAMINE-ZINC03546397

 MMsINC code: MMs01501054
Type: Neutral
Formula: C17H26N2O4
SMILES:   O(C(=O)c1[nH]c(C)c(C(O)C)c1C)C(C(=O)NC1CCCC1)C
InChI:   InChI=1/C17H26N2O4/c1-9-14(11(3)20)10(2)18-15(9)17(22)23-12(4)16(21)19-13-7-5-6-8-13/h11-13,18,20H,5-8H2,1-4H3,(H,19,21)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=46.8782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.39054  SlogP: 2.38444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493576  Sterimol/B1: 2.04097  Sterimol/B2: 3.77966  Sterimol/B3: 4.18286
  Sterimol/B4: 7.24675  Sterimol/L: 18.2953 
 
 Surface and Volume Properties
  Accessible surface: 606.787  Positive charged surface: 419.054  Negative charged surface: 187.733  Volume: 321.25
  Hydrophobic surface: 432.556  Hydrophilic surface: 174.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.