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CHEMDIV-ZINC06811669

 MMsINC code: MMs01039431
Type: Neutral
Formula: C27H39NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C27H39NO2/c1-3-5-6-10-19-27(29,24-15-17-25(18-16-24)30-4-2)26(22-28-20-11-12-21-28)23-13-8-7-9-14-23/h7-9,13-18,26,29H,3-6,10-12,19-22H2,1-2H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.614 g/mol  logS: -6.27755  SlogP: 6.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166978  Sterimol/B1: 2.70656  Sterimol/B2: 4.33253  Sterimol/B3: 6.29604
  Sterimol/B4: 10.8381  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 746.587  Positive charged surface: 555.315  Negative charged surface: 191.272  Volume: 442.625
  Hydrophobic surface: 663.282  Hydrophilic surface: 83.305
 
 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


MMs01039432
CHEMDIV-ZINC06811669