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ASINEX-ZINC02950230

 MMsINC code: MMs00281820
Type: Neutral
Formula: C20H22N2O6
SMILES:   o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCCOC(=O)C
InChI:   InChI=1/C20H22N2O6/c1-14(23)27-12-4-10-21-19(24)17(22-20(25)18-5-3-11-28-18)13-15-6-8-16(26-2)9-7-15/h3,5-9,11,13H,4,10,12H2,1-2H3,(H,21,24)(H,22,25)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.4621  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200266  Sterimol/B1: 3.07201  Sterimol/B2: 3.38678  Sterimol/B3: 6.00638
  Sterimol/B4: 6.15492  Sterimol/L: 20.9638 
 
 Surface and Volume Properties
  Accessible surface: 682.466  Positive charged surface: 426.228  Negative charged surface: 256.238  Volume: 363.25
  Hydrophobic surface: 551.492  Hydrophilic surface: 130.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.