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MAYBRIDGE-ZINC00166615

 MMsINC code: MMs02145253
Type: Neutral
Formula: C21H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cc1cc(C)c(O)c(c1)C)C2C
InChI:   InChI=1/C21H27NO3/c1-13-8-16(9-14(2)21(13)23)12-22-7-6-17-10-19(24-4)20(25-5)11-18(17)15(22)3/h8-11,15,23H,6-7,12H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.59506  SlogP: 4.50741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995813  Sterimol/B1: 2.23598  Sterimol/B2: 3.24324  Sterimol/B3: 6.19302
  Sterimol/B4: 6.59935  Sterimol/L: 16.5979 
 
 Surface and Volume Properties
  Accessible surface: 619.259  Positive charged surface: 471.517  Negative charged surface: 147.742  Volume: 349.625
  Hydrophobic surface: 542.619  Hydrophilic surface: 76.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02145254
MAYBRIDGE-ZINC00166615