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ENAMINE-ZINC06560250

 MMsINC code: MMs01674255
Type: Neutral
Formula: C19H17O5+
SMILES:   [o+]1c2c(cc3OCOc3c2)c(OCC)cc1-c1ccc(OC)cc1
InChI:   InChI=1/C19H17O5/c1-3-21-16-9-15(12-4-6-13(20-2)7-5-12)24-17-10-19-18(8-14(16)17)22-11-23-19/h4-10H,3,11H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.34 g/mol  logS: -5.88271  SlogP: 4.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109228  Sterimol/B1: 2.29561  Sterimol/B2: 2.38337  Sterimol/B3: 2.75533
  Sterimol/B4: 9.79716  Sterimol/L: 17.6308 
 
 Surface and Volume Properties
  Accessible surface: 580.018  Positive charged surface: 392.896  Negative charged surface: 175.461  Volume: 304.25
  Hydrophobic surface: 470.804  Hydrophilic surface: 109.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.