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CHEMDIV-ZINC04584203

 MMsINC code: MMs00938527
Type: Neutral
Formula: C26H37NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C26H37NO2/c1-3-5-9-16-26(28,24-14-12-22(4-2)13-15-24)25(23-10-7-6-8-11-23)21-27-17-19-29-20-18-27/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)=162.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.587 g/mol  logS: -6.11298  SlogP: 5.44437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135673  Sterimol/B1: 2.30454  Sterimol/B2: 3.81723  Sterimol/B3: 4.35046
  Sterimol/B4: 10.6816  Sterimol/L: 16.0462 
 
 Surface and Volume Properties
  Accessible surface: 688.807  Positive charged surface: 525.582  Negative charged surface: 163.225  Volume: 425
  Hydrophobic surface: 611.781  Hydrophilic surface: 77.026
 
 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


MMs00938528
CHEMDIV-ZINC04584203