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CHEMDIV-ZINC06744279

 MMsINC code: MMs01008632
Type: Neutral
Formula: C26H37NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCCCC
InChI:   InChI=1/C26H37NO2/c1-3-4-9-18-26(28,23-14-16-24(29-2)17-15-23)25(22-12-7-5-8-13-22)21-27-19-10-6-11-20-27/h5,7-8,12-17,25,28H,3-4,6,9-11,18-21H2,1-2H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -5.63689  SlogP: 6.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152917  Sterimol/B1: 2.37556  Sterimol/B2: 3.51063  Sterimol/B3: 4.68791
  Sterimol/B4: 10.4641  Sterimol/L: 16.3922 
 
 Surface and Volume Properties
  Accessible surface: 681.759  Positive charged surface: 525.749  Negative charged surface: 156.01  Volume: 420.875
  Hydrophobic surface: 631.501  Hydrophilic surface: 50.258
 
 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


MMs01008633
CHEMDIV-ZINC06744279