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ENAMINE-ZINC03198560

 MMsINC code: MMs01303574
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CCCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C17H27NO2/c1-14-7-8-15(2)17(11-14)20-13-16(19)12-18-9-5-3-4-6-10-18/h7-8,11,16,19H,3-6,9-10,12-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.72092  SlogP: 2.91914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421224  Sterimol/B1: 2.06153  Sterimol/B2: 3.03236  Sterimol/B3: 3.87211
  Sterimol/B4: 7.54476  Sterimol/L: 16.7314 
 
 Surface and Volume Properties
  Accessible surface: 563.524  Positive charged surface: 418.329  Negative charged surface: 145.195  Volume: 300.875
  Hydrophobic surface: 527.423  Hydrophilic surface: 36.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01303575
ENAMINE-ZINC03198560