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CHEMDIV-ZINC05152827

 MMsINC code: MMs00993446
Type: Neutral
Formula: C26H37NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCCCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-4-5-9-16-26(28,23-12-14-24(29-2)15-13-23)25(22-10-7-6-8-11-22)21-27-17-19-30-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -5.68944  SlogP: 5.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133425  Sterimol/B1: 3.67524  Sterimol/B2: 5.03917  Sterimol/B3: 5.06783
  Sterimol/B4: 7.47804  Sterimol/L: 17.5199 
 
 Surface and Volume Properties
  Accessible surface: 706.487  Positive charged surface: 561.473  Negative charged surface: 145.014  Volume: 434
  Hydrophobic surface: 643.146  Hydrophilic surface: 63.341
 
 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


MMs00993447
CHEMDIV-ZINC05152827