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CHEMDIV-ZINC04584013

 MMsINC code: MMs00938457
Type: Neutral
Formula: C26H35NO3
SMILES:   O1CCN(CC1)CC(C(O)(C1CCCCC1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H35NO3/c1-29-24-14-12-23(13-15-24)26(28,22-10-6-3-7-11-22)25(21-8-4-2-5-9-21)20-27-16-18-30-19-17-27/h2,4-5,8-9,12-15,22,25,28H,3,6-7,10-11,16-20H2,1H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.57 g/mol  logS: -5.27395  SlogP: 4.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323403  Sterimol/B1: 2.53566  Sterimol/B2: 4.72095  Sterimol/B3: 5.94243
  Sterimol/B4: 11.5084  Sterimol/L: 14.0804 
 
 Surface and Volume Properties
  Accessible surface: 654.233  Positive charged surface: 512.521  Negative charged surface: 141.712  Volume: 422.25
  Hydrophobic surface: 610.371  Hydrophilic surface: 43.862
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00938458
CHEMDIV-ZINC04584013