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CHEMDIV-ZINC03900185

 MMsINC code: MMs00918265
Type: Neutral
Formula: C21H21NO5
SMILES:   O1c2cc(ccc2OC1)C1NC(C(C)C(=O)C1C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H21NO5/c1-11-19(13-3-5-15-17(7-13)26-9-24-15)22-20(12(2)21(11)23)14-4-6-16-18(8-14)27-10-25-16/h3-8,11-12,19-20,22H,9-10H2,1-2H3/t11-,12+,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -3.45105  SlogP: 3.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110239  Sterimol/B1: 2.98576  Sterimol/B2: 3.38713  Sterimol/B3: 4.76683
  Sterimol/B4: 6.87646  Sterimol/L: 17.7248 
 
 Surface and Volume Properties
  Accessible surface: 584.581  Positive charged surface: 374.797  Negative charged surface: 209.785  Volume: 336.25
  Hydrophobic surface: 400.341  Hydrophilic surface: 184.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00918266
CHEMDIV-ZINC03900185