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MDPI-ZINC01719367

 MMsINC code: MMs02176064
Type: Neutral
Formula: C18H17NO4
SMILES:   O(C)c1ccc(cc1O)Cc1c2c(cnc1)c(O)c(OC)cc2
InChI:   InChI=1/C18H17NO4/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/h3-6,8-10,20-21H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -3.18441  SlogP: 3.25397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117738  Sterimol/B1: 2.55238  Sterimol/B2: 3.79912  Sterimol/B3: 5.47372
  Sterimol/B4: 6.39659  Sterimol/L: 15.0109 
 
 Surface and Volume Properties
  Accessible surface: 545.196  Positive charged surface: 407.355  Negative charged surface: 127.281  Volume: 292.75
  Hydrophobic surface: 420.15  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.