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IBS-ZINC02411652

 MMsINC code: MMs01855417
Type: Ionized
Formula: C10H19N2O5-
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)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.5026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.271 g/mol  logS: -0.75738  SlogP: -1.321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126705  Sterimol/B1: 1.969  Sterimol/B2: 3.87372  Sterimol/B3: 5.09294
  Sterimol/B4: 5.36072  Sterimol/L: 13.7897 
 
 Surface and Volume Properties
  Accessible surface: 484.305  Positive charged surface: 361.811  Negative charged surface: 122.494  Volume: 236.375
  Hydrophobic surface: 315.355  Hydrophilic surface: 168.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01855416
IBS-ZINC02411652