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PUBCHEM-ZINC03748224

 MMsINC code: MMs03068732
Type: Ionized
Formula: C14H15N2O3-
SMILES:   O(CC)c1cc(C)c(cc1C)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C14H16N2O3/c1-4-19-13-6-8(2)10(5-9(13)3)11-7-12(14(17)18)16-15-11/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -3.61085  SlogP: 1.45574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352159  Sterimol/B1: 3.083  Sterimol/B2: 3.15439  Sterimol/B3: 4.56218
  Sterimol/B4: 5.19287  Sterimol/L: 16.314 
 
 Surface and Volume Properties
  Accessible surface: 504.645  Positive charged surface: 301.591  Negative charged surface: 203.054  Volume: 248.875
  Hydrophobic surface: 333.26  Hydrophilic surface: 171.385
 
 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:


MMs03068731
PUBCHEM-ZINC03748224