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CHEMDIV-ZINC05152822

 MMsINC code: MMs00993444
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)=175.472 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: 0.13645  Sterimol/B1: 2.99974  Sterimol/B2: 3.80391  Sterimol/B3: 4.58354
  Sterimol/B4: 8.98739  Sterimol/L: 17.7741 
 
 Surface and Volume Properties
  Accessible surface: 702.8  Positive charged surface: 557.054  Negative charged surface: 145.747  Volume: 431.25
  Hydrophobic surface: 637.385  Hydrophilic surface: 65.415
 
 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


MMs00993445
CHEMDIV-ZINC05152822