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PUBCHEM-ZINC05926103

 MMsINC code: MMs03446711
Type: Ionized
Formula: C15H17N2O3-
SMILES:   O=C(Nc1nc(cc(c1)C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C15H18N2O3/c1-9-7-10(2)16-13(8-9)17-14(18)11-5-3-4-6-12(11)15(19)20/h3-4,7-8,11-12H,5-6H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=3.07132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -1.61515  SlogP: 0.96924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352488  Sterimol/B1: 2.40891  Sterimol/B2: 2.55805  Sterimol/B3: 3.58703
  Sterimol/B4: 7.1978  Sterimol/L: 14.6396 
 
 Surface and Volume Properties
  Accessible surface: 507.494  Positive charged surface: 317.576  Negative charged surface: 189.917  Volume: 264.25
  Hydrophobic surface: 369.905  Hydrophilic surface: 137.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03446710
PUBCHEM-ZINC05926103