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IBS-ZINC02420311

 MMsINC code: MMs01858235
Type: Neutral
Formula: C10H20N2O4
SMILES:   O(CCCNC(=O)NC(C(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4/c1-7(2)8(9(13)14)12-10(15)11-5-4-6-16-3/h7-8H,4-6H2,1-3H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=6.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -0.67533  SlogP: 0.4313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565075  Sterimol/B1: 2.44213  Sterimol/B2: 2.78866  Sterimol/B3: 3.80677
  Sterimol/B4: 6.20158  Sterimol/L: 16.1289 
 
 Surface and Volume Properties
  Accessible surface: 482.501  Positive charged surface: 371.853  Negative charged surface: 110.648  Volume: 226.5
  Hydrophobic surface: 303.488  Hydrophilic surface: 179.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01858236
IBS-ZINC02420311