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PUBCHEM-ZINC05986123

 MMsINC code: MMs03478276
Type: Tautomer
Formula: C20H20N2O5
SMILES:   Oc1cc(ccc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C20H20N2O5/c1-27-11-3-10-22-17(14-4-2-5-15(23)12-14)16(19(25)20(22)26)18(24)13-6-8-21-9-7-13/h2,4-9,12,17,23-24H,3,10-11H2,1H3/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.58692  SlogP: 2.3409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838194  Sterimol/B1: 3.35677  Sterimol/B2: 4.20665  Sterimol/B3: 4.2825
  Sterimol/B4: 7.09346  Sterimol/L: 16.9382 
 
 Surface and Volume Properties
  Accessible surface: 611.401  Positive charged surface: 449.992  Negative charged surface: 161.409  Volume: 342.125
  Hydrophobic surface: 441.608  Hydrophilic surface: 169.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03478273
PUBCHEM-ZINC05986123