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IBS-ZINC02273590

 MMsINC code: MMs01821029
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-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8217 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: 0.0608073  Sterimol/B1: 2.54679  Sterimol/B2: 2.98913  Sterimol/B3: 3.98743
  Sterimol/B4: 6.65007  Sterimol/L: 15.623 
 
 Surface and Volume Properties
  Accessible surface: 513.451  Positive charged surface: 335.717  Negative charged surface: 177.734  Volume: 250.25
  Hydrophobic surface: 248.6  Hydrophilic surface: 264.851
 
 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:


MMs01821028
IBS-ZINC02273590