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MDPI-ZINC03848608

 MMsINC code: MMs02181885
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)c1ccc(cc1O)CC1c2c(CNC1)c(O)c(OC)cc2
InChI:   InChI=1/C18H21NO4/c1-22-16-5-3-11(8-15(16)20)7-12-9-19-10-14-13(12)4-6-17(23-2)18(14)21/h3-6,8,12,19-21H,7,9-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.39004  SlogP: 2.81087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535375  Sterimol/B1: 2.6285  Sterimol/B2: 3.09012  Sterimol/B3: 4.53077
  Sterimol/B4: 5.64043  Sterimol/L: 17.9882 
 
 Surface and Volume Properties
  Accessible surface: 563.091  Positive charged surface: 428.96  Negative charged surface: 134.132  Volume: 304.375
  Hydrophobic surface: 417.955  Hydrophilic surface: 145.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02181886
MDPI-ZINC03848608