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AURORAFEINCHEMIE-ZINC03881753

 MMsINC code: MMs00457581
Type: Neutral
Formula: C17H23N3O4
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC(C(C)C)C(O)=O)C2)=CC=C1
InChI:   InChI=1/C17H23N3O4/c1-10(2)15(16(22)23)18-17(24)19-7-11-6-12(9-19)13-4-3-5-14(21)20(13)8-11/h3-5,10-12,15H,6-9H2,1-2H3,(H,18,24)(H,22,23)/t11-,12+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=52.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -1.8498  SlogP: 1.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195193  Sterimol/B1: 2.51013  Sterimol/B2: 4.94243  Sterimol/B3: 5.29652
  Sterimol/B4: 5.91251  Sterimol/L: 12.6799 
 
 Surface and Volume Properties
  Accessible surface: 532.456  Positive charged surface: 363.259  Negative charged surface: 169.197  Volume: 312.125
  Hydrophobic surface: 364.948  Hydrophilic surface: 167.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00457582
AURORAFEINCHEMIE-ZINC03881753