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CHEMBRIDGE-ZINC02891225

 MMsINC code: MMs00736824
Type: Neutral
Formula: C24H25NO3
SMILES:   O(C(CC)C(=O)NC(c1ccc(OC)cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H25NO3/c1-3-22(28-21-12-8-5-9-13-21)24(26)25-23(18-10-6-4-7-11-18)19-14-16-20(27-2)17-15-19/h4-17,22-23H,3H2,1-2H3,(H,25,26)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.72299  SlogP: 4.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112782  Sterimol/B1: 2.52935  Sterimol/B2: 3.67916  Sterimol/B3: 4.76858
  Sterimol/B4: 9.8559  Sterimol/L: 17.883 
 
 Surface and Volume Properties
  Accessible surface: 681.308  Positive charged surface: 414.564  Negative charged surface: 266.744  Volume: 382.25
  Hydrophobic surface: 619.889  Hydrophilic surface: 61.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.