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AURORAFEINCHEMIE-ZINC03353084

 MMsINC code: MMs00456072
Type: Neutral
Formula: C17H25N3O6
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)NC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C17H25N3O6/c1-10(2)13(19-14(22)11-7-6-8-25-11)15(23)26-9-12(21)18-16(24)20-17(3,4)5/h6-8,10,13H,9H2,1-5H3,(H,19,22)(H2,18,20,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.402 g/mol  logS: -3.80423  SlogP: 1.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365813  Sterimol/B1: 2.45217  Sterimol/B2: 3.39106  Sterimol/B3: 3.94611
  Sterimol/B4: 6.8931  Sterimol/L: 21.442 
 
 Surface and Volume Properties
  Accessible surface: 661.595  Positive charged surface: 417.229  Negative charged surface: 244.366  Volume: 346.5
  Hydrophobic surface: 416.257  Hydrophilic surface: 245.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.