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CHEMDIV-ZINC04584158

 MMsINC code: MMs00938515
Type: Neutral
Formula: C27H39NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCCCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C27H39NO2/c1-3-5-6-10-17-27(29,25-15-13-23(4-2)14-16-25)26(24-11-8-7-9-12-24)22-28-18-20-30-21-19-28/h7-9,11-16,26,29H,3-6,10,17-22H2,1-2H3/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -6.6282  SlogP: 5.83447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102536  Sterimol/B1: 3.8181  Sterimol/B2: 4.27704  Sterimol/B3: 4.30373
  Sterimol/B4: 6.84967  Sterimol/L: 17.3335 
 
 Surface and Volume Properties
  Accessible surface: 681.006  Positive charged surface: 529.921  Negative charged surface: 151.085  Volume: 438.375
  Hydrophobic surface: 601.31  Hydrophilic surface: 79.696
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00938516
CHEMDIV-ZINC04584158