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ASINEX-ZINC01926602

 MMsINC code: MMs00260064
Type: Ionized
Formula: C13H19N2O4+
SMILES:   o1cc(cc1)C[NH+]1CCNC(=O)C1CC(OCC)=O
InChI:   InChI=1/C13H18N2O4/c1-2-19-12(16)7-11-13(17)14-4-5-15(11)8-10-3-6-18-9-10/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,14,17)/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=27.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -1.7693  SlogP: -0.6175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170618  Sterimol/B1: 3.55287  Sterimol/B2: 3.95033  Sterimol/B3: 4.19783
  Sterimol/B4: 6.53947  Sterimol/L: 13.3547 
 
 Surface and Volume Properties
  Accessible surface: 496.347  Positive charged surface: 338.16  Negative charged surface: 158.187  Volume: 256.75
  Hydrophobic surface: 365.916  Hydrophilic surface: 130.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00260063
ASINEX-ZINC01926602