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ENAMINE-ZINC01992074

 MMsINC code: MMs01247299
Type: Neutral
Formula: C20H21O4+
SMILES:   [o+]1c2c(cc(cc2)C)c(OCC)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H21O4/c1-5-23-19-12-18(24-16-8-6-13(2)10-15(16)19)14-7-9-17(21-3)20(11-14)22-4/h6-12H,5H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.384 g/mol  logS: -6.45191  SlogP: 5.10522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01183  Sterimol/B1: 2.3825  Sterimol/B2: 2.45417  Sterimol/B3: 2.50184
  Sterimol/B4: 10.3296  Sterimol/L: 16.7207 
 
 Surface and Volume Properties
  Accessible surface: 615.317  Positive charged surface: 433.984  Negative charged surface: 169.672  Volume: 323.875
  Hydrophobic surface: 555.699  Hydrophilic surface: 59.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.