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ENAMINE-ZINC05446865

 MMsINC code: MMs01614968
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CC(CCC1)C)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-13-6-7-15(3)17(9-13)20-12-16(19)11-18-8-4-5-14(2)10-18/h6-7,9,14,16,19H,4-5,8,10-12H2,1-3H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.72092  SlogP: 2.77504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534188  Sterimol/B1: 2.04764  Sterimol/B2: 2.95127  Sterimol/B3: 4.56664
  Sterimol/B4: 7.36893  Sterimol/L: 16.4905 
 
 Surface and Volume Properties
  Accessible surface: 573.993  Positive charged surface: 423.152  Negative charged surface: 150.841  Volume: 301
  Hydrophobic surface: 511.577  Hydrophilic surface: 62.416
 
 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


MMs01614969
ENAMINE-ZINC05446865