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CHEMDIV-ZINC03893487

 MMsINC code: MMs00917169
Type: Neutral
Formula: C21H33NO2
SMILES:   O(CC(O)CN1CC(CCC1)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C21H33NO2/c1-17-6-5-13-22(14-17)15-20(23)16-24-21-11-9-19(10-12-21)18-7-3-2-4-8-18/h9-12,17-18,20,23H,2-8,13-16H2,1H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -5.03451  SlogP: 4.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335178  Sterimol/B1: 2.26595  Sterimol/B2: 3.48079  Sterimol/B3: 4.1597
  Sterimol/B4: 6.57596  Sterimol/L: 20.7953 
 
 Surface and Volume Properties
  Accessible surface: 650.573  Positive charged surface: 503.65  Negative charged surface: 146.923  Volume: 357
  Hydrophobic surface: 581.838  Hydrophilic surface: 68.735
 
 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


MMs00917170
CHEMDIV-ZINC03893487