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PUBCHEM-ZINC04098574

 MMsINC code: MMs03091087
Type: Neutral
Formula: C18H35NO2
SMILES:   OC1CCC(NC1C)CCCCCCCCCCC(=O)C
InChI:   InChI=1/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=23.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.483 g/mol  logS: -3.95179  SlogP: 3.9778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191572  Sterimol/B1: 2.09364  Sterimol/B2: 2.96423  Sterimol/B3: 3.41146
  Sterimol/B4: 6.72856  Sterimol/L: 22.3291 
 
 Surface and Volume Properties
  Accessible surface: 662.936  Positive charged surface: 524.445  Negative charged surface: 138.491  Volume: 338.125
  Hydrophobic surface: 558.044  Hydrophilic surface: 104.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03091088
PUBCHEM-ZINC04098574