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ENAMINE-ZINC03198562

 MMsINC code: MMs01303576
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3387 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: 0.0535496  Sterimol/B1: 2.15882  Sterimol/B2: 3.19033  Sterimol/B3: 4.01661
  Sterimol/B4: 7.62846  Sterimol/L: 16.3208 
 
 Surface and Volume Properties
  Accessible surface: 564.759  Positive charged surface: 418.276  Negative charged surface: 146.483  Volume: 299.25
  Hydrophobic surface: 526.331  Hydrophilic surface: 38.428
 
 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


MMs01303577
ENAMINE-ZINC03198562