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ASINEX-ZINC05019178

 MMsINC code: MMs00437592
Type: Neutral
Formula: C20H23NO4
SMILES:   O1c2cc(ccc2OC1)CNCc1cc(OCC)c(OCC=C)cc1
InChI:   InChI=1/C20H23NO4/c1-3-9-23-17-7-5-15(10-19(17)22-4-2)12-21-13-16-6-8-18-20(11-16)25-14-24-18/h3,5-8,10-11,21H,1,4,9,12-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.77258  SlogP: 4.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089322  Sterimol/B1: 2.38724  Sterimol/B2: 4.21201  Sterimol/B3: 4.42712
  Sterimol/B4: 8.821  Sterimol/L: 19.5724 
 
 Surface and Volume Properties
  Accessible surface: 668.703  Positive charged surface: 457.449  Negative charged surface: 211.254  Volume: 340.125
  Hydrophobic surface: 492.013  Hydrophilic surface: 176.69
 
 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


MMs00437593
ASINEX-ZINC05019178