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MDPI-ZINC03847476

 MMsINC code: MMs02180995
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C)c1cc(ccc1O)CCC1N(CCc2c1cc(O)c(OC)c2)C
InChI:   InChI=1/C20H25NO4/c1-21-9-8-14-11-20(25-3)18(23)12-15(14)16(21)6-4-13-5-7-17(22)19(10-13)24-2/h5,7,10-12,16,22-23H,4,6,8-9H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -2.8482  SlogP: 3.37224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082479  Sterimol/B1: 2.31751  Sterimol/B2: 2.98599  Sterimol/B3: 4.29976
  Sterimol/B4: 8.64319  Sterimol/L: 16.2226 
 
 Surface and Volume Properties
  Accessible surface: 599.473  Positive charged surface: 463.984  Negative charged surface: 135.489  Volume: 338.875
  Hydrophobic surface: 486.065  Hydrophilic surface: 113.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02180996
MDPI-ZINC03847476