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IBS-ZINC00543680

 MMsINC code: MMs01751718
Type: Ionized
Formula: C10H17N2O4-
SMILES:   O1C(CN(CC1C)C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C10H18N2O4/c1-6-4-12(5-7(2)16-6)10(15)11-8(3)9(13)14/h6-8H,4-5H2,1-3H3,(H,11,15)(H,13,14)/p-1/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.02774  SlogP: -1.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147084  Sterimol/B1: 2.40196  Sterimol/B2: 2.5463  Sterimol/B3: 4.74341
  Sterimol/B4: 6.55466  Sterimol/L: 12.2222 
 
 Surface and Volume Properties
  Accessible surface: 441.186  Positive charged surface: 294.095  Negative charged surface: 147.091  Volume: 217.5
  Hydrophobic surface: 262.954  Hydrophilic surface: 178.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01751717
IBS-ZINC00543680