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SIAL-ZINC04556761

 MMsINC code: MMs03922763
Type: Neutral
Formula: C13H26N2O3
SMILES:   O(C(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)C
InChI:   InChI=1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=61.2433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.362 g/mol  logS: -2.98148  SlogP: 1.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134442  Sterimol/B1: 2.39199  Sterimol/B2: 3.63044  Sterimol/B3: 5.87721
  Sterimol/B4: 6.08083  Sterimol/L: 14.2682 
 
 Surface and Volume Properties
  Accessible surface: 538.561  Positive charged surface: 406.572  Negative charged surface: 131.99  Volume: 273.5
  Hydrophobic surface: 345.676  Hydrophilic surface: 192.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03922764
SIAL-ZINC04556761