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AURORAFEINCHEMIE-ZINC06389582

 MMsINC code: MMs00476904
Type: Neutral
Formula: C12H16N2O5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)N)=O
InChI:   InChI=1/C12H16N2O5/c1-7(2)10(12(17)19-6-9(13)15)14-11(16)8-4-3-5-18-8/h3-5,7,10H,6H2,1-2H3,(H2,13,15)(H,14,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=48.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -2.70006  SlogP: 0.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762624  Sterimol/B1: 2.02588  Sterimol/B2: 3.37099  Sterimol/B3: 5.10959
  Sterimol/B4: 5.16471  Sterimol/L: 16.4623 
 
 Surface and Volume Properties
  Accessible surface: 497.977  Positive charged surface: 298.564  Negative charged surface: 199.413  Volume: 244.25
  Hydrophobic surface: 280.286  Hydrophilic surface: 217.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.