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NCID-ZINC01672746

 MMsINC code: MMs02308816
Type: Neutral
Formula: C16H27NO
SMILES:   OC(Cc1ccccc1)CNC(CCCCC)C
InChI:   InChI=1/C16H27NO/c1-3-4-6-9-14(2)17-13-16(18)12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16-18H,3-4,6,9,12-13H2,1-2H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -3.38616  SlogP: 3.14837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496179  Sterimol/B1: 2.49162  Sterimol/B2: 2.88702  Sterimol/B3: 3.84242
  Sterimol/B4: 7.95751  Sterimol/L: 16.9881 
 
 Surface and Volume Properties
  Accessible surface: 561.066  Positive charged surface: 401.403  Negative charged surface: 159.663  Volume: 288.25
  Hydrophobic surface: 475.871  Hydrophilic surface: 85.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02308817
NCID-ZINC01672746