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AURORAFEINCHEMIE-ZINC02367872

 MMsINC code: MMs00452747
Type: Neutral
Formula: C13H26N2O4
SMILES:   O(C(C)C)CCCNC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C13H26N2O4/c1-9(2)8-11(12(16)17)15-13(18)14-6-5-7-19-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=5.89171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.361 g/mol  logS: -2.15842  SlogP: 1.6  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0388538  Sterimol/B1: 2.51482  Sterimol/B2: 2.56058  Sterimol/B3: 4.20591
  Sterimol/B4: 7.44671  Sterimol/L: 17.5812 
 
 Surface and Volume Properties
  Accessible surface: 582.424  Positive charged surface: 420.828  Negative charged surface: 161.596  Volume: 282.625
  Hydrophobic surface: 353.7  Hydrophilic surface: 228.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00452748
AURORAFEINCHEMIE-ZINC02367872