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IBS-ZINC02273592

 MMsINC code: MMs01821032
Type: Neutral
Formula: C11H22N2O5
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)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=58.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.306 g/mol  logS: -0.48133  SlogP: -0.3667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845129  Sterimol/B1: 2.25499  Sterimol/B2: 4.94391  Sterimol/B3: 5.14513
  Sterimol/B4: 6.15925  Sterimol/L: 14.9053 
 
 Surface and Volume Properties
  Accessible surface: 532.185  Positive charged surface: 366.558  Negative charged surface: 165.628  Volume: 252
  Hydrophobic surface: 227.713  Hydrophilic surface: 304.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01821033
IBS-ZINC02273592