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PUBCHEM-ZINC05735656

 MMsINC code: MMs03365580
Type: Neutral
Formula: C14H25NO2
SMILES:   O1C2(OCC1C1NCCCC1)CCCCC2C
InChI:   InChI=1/C14H25NO2/c1-11-6-2-4-8-14(11)16-10-13(17-14)12-7-3-5-9-15-12/h11-13,15H,2-10H2,1H3/t11-,12+,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=78.8449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.27462  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16139  Sterimol/B1: 2.25746  Sterimol/B2: 2.69074  Sterimol/B3: 5.59341
  Sterimol/B4: 5.60383  Sterimol/L: 13.234 
 
 Surface and Volume Properties
  Accessible surface: 454.194  Positive charged surface: 370.578  Negative charged surface: 83.616  Volume: 249.5
  Hydrophobic surface: 410.211  Hydrophilic surface: 43.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03365581
PUBCHEM-ZINC05735656