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IBS-ZINC06759031

 MMsINC code: MMs01969138
Type: Neutral
Formula: C13H22N2O6
SMILES:   O(CC)C(=O)N1CCN(CC1)C(CC(OC)=O)C(OC)=O
InChI:   InChI=1/C13H22N2O6/c1-4-21-13(18)15-7-5-14(6-8-15)10(12(17)20-3)9-11(16)19-2/h10H,4-9H2,1-3H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.327 g/mol  logS: -0.80614  SlogP: -0.1348  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138551  Sterimol/B1: 2.32784  Sterimol/B2: 5.14964  Sterimol/B3: 5.76014
  Sterimol/B4: 7.04655  Sterimol/L: 14.8418 
 
 Surface and Volume Properties
  Accessible surface: 564.183  Positive charged surface: 468.1  Negative charged surface: 96.0825  Volume: 283.25
  Hydrophobic surface: 450.045  Hydrophilic surface: 114.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01969139
IBS-ZINC06759031