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PUBCHEM-ZINC06484957

 MMsINC code: MMs03761099
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1ccc2c(CN3C(C2)c2cc(OC)c(OC)cc2CC3)c1O
InChI:   InChI=1/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.18116  SlogP: 3.43534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336413  Sterimol/B1: 2.77101  Sterimol/B2: 3.50331  Sterimol/B3: 5.30348
  Sterimol/B4: 6.01114  Sterimol/L: 18.5302 
 
 Surface and Volume Properties
  Accessible surface: 593.612  Positive charged surface: 483.949  Negative charged surface: 109.664  Volume: 329
  Hydrophobic surface: 519.276  Hydrophilic surface: 74.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03761100
PUBCHEM-ZINC06484957