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PUBCHEM-ZINC03748238

 MMsINC code: MMs03068746
Type: Ionized
Formula: C16H19N2O3-
SMILES:   O(CC)c1ccc(cc1C(C)(C)C)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C16H20N2O3/c1-5-21-14-7-6-10(8-11(14)16(2,3)4)12-9-13(15(19)20)18-17-12/h6-9H,5H2,1-4H3,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=46.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -4.68259  SlogP: 2.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500436  Sterimol/B1: 2.47793  Sterimol/B2: 3.62762  Sterimol/B3: 3.68964
  Sterimol/B4: 7.63524  Sterimol/L: 15.838 
 
 Surface and Volume Properties
  Accessible surface: 531.272  Positive charged surface: 317.579  Negative charged surface: 213.693  Volume: 285.5
  Hydrophobic surface: 307.536  Hydrophilic surface: 223.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03068745
PUBCHEM-ZINC03748238