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IBS-ZINC02273593

 MMsINC code: MMs01821035
Type: Ionized
Formula: C11H21N2O5-
SMILES:   O(C(C)C)CC(O)CC(CCC(=O)[O-])C(=O)NN
InChI:   InChI=1/C11H22N2O5/c1-7(2)18-6-9(14)5-8(11(17)13-12)3-4-10(15)16/h7-9,14H,3-6,12H2,1-2H3,(H,13,17)(H,15,16)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.9098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.298 g/mol  logS: -0.74178  SlogP: -1.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788535  Sterimol/B1: 2.36218  Sterimol/B2: 4.41101  Sterimol/B3: 4.89064
  Sterimol/B4: 5.65111  Sterimol/L: 15.881 
 
 Surface and Volume Properties
  Accessible surface: 514.341  Positive charged surface: 335.434  Negative charged surface: 178.908  Volume: 251.75
  Hydrophobic surface: 247.138  Hydrophilic surface: 267.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01821034
IBS-ZINC02273593