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ASINEX-ZINC04891553

 MMsINC code: MMs00395965
Type: Neutral
Formula: C19H20N2O5
SMILES:   o1cccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NCCCOC(=O)C
InChI:   InChI=1/C19H20N2O5/c1-14(22)25-12-6-10-20-18(23)16(13-15-7-3-2-4-8-15)21-19(24)17-9-5-11-26-17/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,20,23)(H,21,24)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -4.41172  SlogP: 2.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204496  Sterimol/B1: 2.72381  Sterimol/B2: 3.20858  Sterimol/B3: 6.40684
  Sterimol/B4: 6.48828  Sterimol/L: 19.213 
 
 Surface and Volume Properties
  Accessible surface: 656.871  Positive charged surface: 378.117  Negative charged surface: 278.754  Volume: 336.75
  Hydrophobic surface: 531.26  Hydrophilic surface: 125.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.