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CHEMBRIDGE-ZINC02099771

 MMsINC code: MMs00702374
Type: Neutral
Formula: C20H25NO5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C20H25NO5/c1-22-15-8-12-6-7-21-19(14(12)11-16(15)23-2)13-9-17(24-3)20(26-5)18(10-13)25-4/h8-11,19,21H,6-7H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.32905  SlogP: 3.06017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293941  Sterimol/B1: 2.28095  Sterimol/B2: 4.27804  Sterimol/B3: 7.01983
  Sterimol/B4: 7.36922  Sterimol/L: 14.7981 
 
 Surface and Volume Properties
  Accessible surface: 619.414  Positive charged surface: 545.597  Negative charged surface: 73.8171  Volume: 349.125
  Hydrophobic surface: 560.524  Hydrophilic surface: 58.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00702375
CHEMBRIDGE-ZINC02099771