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PUBCHEM-ZINC06256776

 MMsINC code: MMs03642299
Type: Ionized
Formula: C17H22N3O4-
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)/p-1/t11-,12+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=32.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -2.11025  SlogP: -0.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198311  Sterimol/B1: 3.2785  Sterimol/B2: 4.16721  Sterimol/B3: 4.85512
  Sterimol/B4: 6.05283  Sterimol/L: 12.8758 
 
 Surface and Volume Properties
  Accessible surface: 541.691  Positive charged surface: 345.829  Negative charged surface: 195.862  Volume: 314.25
  Hydrophobic surface: 370.703  Hydrophilic surface: 170.988
 
 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:


MMs03642298
PUBCHEM-ZINC06256776