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CHEMDIV-ZINC06811595

 MMsINC code: MMs01039301
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCC)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-16-27(29,24-12-14-25(15-13-24)31-19-6-4-2)26(23-10-8-7-9-11-23)22-28-17-20-30-21-18-28/h7-15,26,29H,3-6,16-22H2,1-2H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -5.7032  SlogP: 5.6708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142336  Sterimol/B1: 2.36499  Sterimol/B2: 5.24693  Sterimol/B3: 5.39422
  Sterimol/B4: 11.8795  Sterimol/L: 19.3525 
 
 Surface and Volume Properties
  Accessible surface: 765.219  Positive charged surface: 586.688  Negative charged surface: 178.531  Volume: 454.875
  Hydrophobic surface: 683.423  Hydrophilic surface: 81.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01039302
CHEMDIV-ZINC06811595