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MDPI-ZINC03848601

 MMsINC code: MMs02181877
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C)c1c(cccc1O)CC1c2c(CN(C1)C)c(O)c(OC)cc2
InChI:   InChI=1/C19H23NO4/c1-20-10-13(9-12-5-4-6-16(21)19(12)24-3)14-7-8-17(23-2)18(22)15(14)11-20/h4-8,13,21-22H,9-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -2.52099  SlogP: 3.15307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789159  Sterimol/B1: 2.04905  Sterimol/B2: 2.63479  Sterimol/B3: 4.62354
  Sterimol/B4: 9.34045  Sterimol/L: 15.935 
 
 Surface and Volume Properties
  Accessible surface: 576.773  Positive charged surface: 447.169  Negative charged surface: 129.604  Volume: 323.5
  Hydrophobic surface: 468.848  Hydrophilic surface: 107.925
 
 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


MMs02181878
MDPI-ZINC03848601