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AURORAFEINCHEMIE-ZINC06732203

 MMsINC code: MMs00480239
Type: Neutral
Formula: C13H14N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1=NN=C(C1)C(O)=O
InChI:   InChI=1/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-5H,6H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -2.50034  SlogP: 1.3458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298422  Sterimol/B1: 2.21301  Sterimol/B2: 2.3945  Sterimol/B3: 3.0791
  Sterimol/B4: 9.50348  Sterimol/L: 15.6784 
 
 Surface and Volume Properties
  Accessible surface: 512.387  Positive charged surface: 379.324  Negative charged surface: 133.063  Volume: 249.875
  Hydrophobic surface: 332.859  Hydrophilic surface: 179.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs00480240
AURORAFEINCHEMIE-ZINC06732203