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PUBCHEM-ZINC03870453

 MMsINC code: MMs03079614
Type: Neutral
Formula: C20H21NO4
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1N(CCc2c1cccc2)C
InChI:   InChI=1/C20H21NO4/c1-21-11-10-12-6-4-5-7-13(12)17(21)18-14-8-9-15(23-2)19(24-3)16(14)20(22)25-18/h4-9,17-18H,10-11H2,1-3H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -3.83943  SlogP: 3.33547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351811  Sterimol/B1: 2.38356  Sterimol/B2: 2.57391  Sterimol/B3: 6.70427
  Sterimol/B4: 7.42427  Sterimol/L: 12.5596 
 
 Surface and Volume Properties
  Accessible surface: 542.828  Positive charged surface: 411.088  Negative charged surface: 131.74  Volume: 320.125
  Hydrophobic surface: 481.963  Hydrophilic surface: 60.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03079615
PUBCHEM-ZINC03870453