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CHEMDIV-ZINC05152978

 MMsINC code: MMs00993486
Type: Neutral
Formula: C23H31NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-2-3-14-23(25,21-12-8-5-9-13-21)22(20-10-6-4-7-11-20)19-24-15-17-26-18-16-24/h4-13,22,25H,2-3,14-19H2,1H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.60862  SlogP: 4.4919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179856  Sterimol/B1: 3.93767  Sterimol/B2: 3.99088  Sterimol/B3: 5.93964
  Sterimol/B4: 7.77186  Sterimol/L: 15.4734 
 
 Surface and Volume Properties
  Accessible surface: 632.857  Positive charged surface: 461.22  Negative charged surface: 171.637  Volume: 376.375
  Hydrophobic surface: 580.919  Hydrophilic surface: 51.938
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00993487
CHEMDIV-ZINC05152978