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PUBCHEM-ZINC04532728

 MMsINC code: MMs03130365
Type: Neutral
Formula: C21H27NO5
SMILES:   O(C)c1cc(cc(OC)c1O)CCC1N(CCc2c1cc(O)c(OC)c2)C
InChI:   InChI=1/C21H27NO5/c1-22-8-7-14-11-18(25-2)17(23)12-15(14)16(22)6-5-13-9-19(26-3)21(24)20(10-13)27-4/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -2.89858  SlogP: 3.38084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896083  Sterimol/B1: 2.36782  Sterimol/B2: 2.86483  Sterimol/B3: 4.64313
  Sterimol/B4: 10.3505  Sterimol/L: 15.7665 
 
 Surface and Volume Properties
  Accessible surface: 639.706  Positive charged surface: 525.443  Negative charged surface: 114.263  Volume: 362.25
  Hydrophobic surface: 518.411  Hydrophilic surface: 121.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03130366
PUBCHEM-ZINC04532728