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IBS-ZINC02411652

 MMsINC code: MMs01855416
Type: Neutral
Formula: C10H20N2O5
SMILES:   O(C(OC)CNC(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O5/c1-6(2)8(9(13)14)12-10(15)11-5-7(16-3)17-4/h6-8H,5H2,1-4H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.279 g/mol  logS: -0.49693  SlogP: 0.0137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840158  Sterimol/B1: 2.04164  Sterimol/B2: 2.50964  Sterimol/B3: 4.92999
  Sterimol/B4: 5.20748  Sterimol/L: 13.9393 
 
 Surface and Volume Properties
  Accessible surface: 492.273  Positive charged surface: 385.42  Negative charged surface: 106.853  Volume: 235.375
  Hydrophobic surface: 310.838  Hydrophilic surface: 181.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01855417
IBS-ZINC02411652