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PUBCHEM-ZINC06008019

 MMsINC code: MMs03486396
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)=70.4452 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: 0.0386407  Sterimol/B1: 2.32416  Sterimol/B2: 3.24813  Sterimol/B3: 4.60053
  Sterimol/B4: 6.32543  Sterimol/L: 20.344 
 
 Surface and Volume Properties
  Accessible surface: 654.951  Positive charged surface: 503.767  Negative charged surface: 151.184  Volume: 359.625
  Hydrophobic surface: 586.935  Hydrophilic surface: 68.016
 
 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


MMs03486397
PUBCHEM-ZINC06008019