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ASINEX-ZINC04488520

 MMsINC code: MMs00342235
Type: Neutral
Formula: C19H21NO4
SMILES:   O1c2cc(ccc2OC1)CNCc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C19H21NO4/c1-3-8-22-16-6-4-14(9-18(16)21-2)11-20-12-15-5-7-17-19(10-15)24-13-23-17/h3-7,9-10,20H,1,8,11-13H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.44537  SlogP: 3.8113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898844  Sterimol/B1: 2.34359  Sterimol/B2: 4.31914  Sterimol/B3: 4.49341
  Sterimol/B4: 8.20525  Sterimol/L: 19.7101 
 
 Surface and Volume Properties
  Accessible surface: 638.19  Positive charged surface: 447.403  Negative charged surface: 190.787  Volume: 321.75
  Hydrophobic surface: 482.489  Hydrophilic surface: 155.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00342236
ASINEX-ZINC04488520