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IBS-ZINC06759030

 MMsINC code: MMs01969136
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-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8381 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: 0.140546  Sterimol/B1: 2.22203  Sterimol/B2: 5.07752  Sterimol/B3: 5.88931
  Sterimol/B4: 6.82775  Sterimol/L: 15.0229 
 
 Surface and Volume Properties
  Accessible surface: 559.242  Positive charged surface: 466.799  Negative charged surface: 92.4431  Volume: 281.25
  Hydrophobic surface: 448.677  Hydrophilic surface: 110.565
 
 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


MMs01969137
IBS-ZINC06759030