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PUBCHEM-ZINC05967038

 MMsINC code: MMs03466843
Type: Neutral
Formula: C20H23NO5
SMILES:   O(C)c1c2-c3c4c(cc(OC)c3O)C(O)CN(C4Cc2ccc1OC)C
InChI:   InChI=1/C20H23NO5/c1-21-9-13(22)11-8-15(25-3)19(23)18-16-10(7-12(21)17(11)18)5-6-14(24-2)20(16)26-4/h5-6,8,12-13,22-23H,7,9H2,1-4H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.57563  SlogP: 2.85197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064651  Sterimol/B1: 1.969  Sterimol/B2: 3.22864  Sterimol/B3: 3.37455
  Sterimol/B4: 10.8165  Sterimol/L: 15.069 
 
 Surface and Volume Properties
  Accessible surface: 574.672  Positive charged surface: 486.96  Negative charged surface: 82.0391  Volume: 333.375
  Hydrophobic surface: 490.002  Hydrophilic surface: 84.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03466844
PUBCHEM-ZINC05967038