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ASINEX-ZINC05045382

MMsINC code: MMs00440267

Type: Tautomer
Formula: C20H20N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C20H20N2O5/c1-26-11-10-22-17(13-6-8-21-9-7-13)16(19(24)20(22)25)18(23)14-4-3-5-15(12-14)27-2/h3-9,12,17,23H,10-11H2,1-2H3/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -2.79748  SlogP: 2.2538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107808  Sterimol/B1: 2.28202  Sterimol/B2: 2.87303  Sterimol/B3: 5.69711
  Sterimol/B4: 7.82221  Sterimol/L: 15.8525 
 
 Surface and Volume Properties
  Accessible surface: 596.24  Positive charged surface: 452.615  Negative charged surface: 143.625  Volume: 343.5
  Hydrophobic surface: 477.16  Hydrophilic surface: 119.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs00440264
ASINEX-ZINC05045382