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ASINEX-ZINC03883106

 MMsINC code: MMs00291813
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C)c1cc(OC)ccc1-c1n[nH]c(C(O)=O)c1C
InChI:   InChI=1/C13H14N2O4/c1-7-11(14-15-12(7)13(16)17)9-5-4-8(18-2)6-10(9)19-3/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)=58.6887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.59965  SlogP: 2.10052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507001  Sterimol/B1: 2.24167  Sterimol/B2: 2.38034  Sterimol/B3: 4.05844
  Sterimol/B4: 7.69996  Sterimol/L: 15.4553 
 
 Surface and Volume Properties
  Accessible surface: 479.675  Positive charged surface: 346.663  Negative charged surface: 133.012  Volume: 240.75
  Hydrophobic surface: 314.212  Hydrophilic surface: 165.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00291814
ASINEX-ZINC03883106