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CHEMBRIDGE-ZINC01770889

 MMsINC code: MMs00696011
Type: Neutral
Formula: C24H28ClNO3
SMILES:   Clc1ccccc1C1=COc2c(ccc(O)c2CN(CC(C)C)CC(C)C)C1=O
InChI:   InChI=1/C24H28ClNO3/c1-15(2)11-26(12-16(3)4)13-19-22(27)10-9-18-23(28)20(14-29-24(18)19)17-7-5-6-8-21(17)25/h5-10,14-16,27H,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.945 g/mol  logS: -5.96457  SlogP: 6.0422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144917  Sterimol/B1: 3.12292  Sterimol/B2: 4.12719  Sterimol/B3: 5.74492
  Sterimol/B4: 6.93168  Sterimol/L: 18.061 
 
 Surface and Volume Properties
  Accessible surface: 653.765  Positive charged surface: 387.923  Negative charged surface: 265.841  Volume: 405.375
  Hydrophobic surface: 521.902  Hydrophilic surface: 131.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00696012
CHEMBRIDGE-ZINC01770889