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NCID-ZINC01672752

 MMsINC code: MMs02308824
Type: Neutral
Formula: C16H27NO
SMILES:   OC(CCCCc1ccccc1)CNCC(C)C
InChI:   InChI=1/C16H27NO/c1-14(2)12-17-13-16(18)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16-18H,6-7,10-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -2.94727  SlogP: 3.00587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387681  Sterimol/B1: 2.24732  Sterimol/B2: 3.18859  Sterimol/B3: 4.08721
  Sterimol/B4: 4.24536  Sterimol/L: 19.5993 
 
 Surface and Volume Properties
  Accessible surface: 574.018  Positive charged surface: 413.683  Negative charged surface: 160.336  Volume: 289
  Hydrophobic surface: 485.732  Hydrophilic surface: 88.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02308825
NCID-ZINC01672752