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PUBCHEM-ZINC03748234

 MMsINC code: MMs03068739
Type: Neutral
Formula: C13H14N2O3
SMILES:   O(C)c1c(cc(cc1C)-c1n[nH]c(c1)C(O)=O)C
InChI:   InChI=1/C13H14N2O3/c1-7-4-9(5-8(2)12(7)18-3)10-6-11(13(16)17)15-14-10/h4-6H,1-3H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.70974  SlogP: 2.40034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244865  Sterimol/B1: 2.32004  Sterimol/B2: 2.59396  Sterimol/B3: 3.16185
  Sterimol/B4: 7.15939  Sterimol/L: 15.6041 
 
 Surface and Volume Properties
  Accessible surface: 467.232  Positive charged surface: 294.694  Negative charged surface: 172.537  Volume: 234.125
  Hydrophobic surface: 294.402  Hydrophilic surface: 172.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03068740
PUBCHEM-ZINC03748234