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PUBCHEM-ZINC05751936

 MMsINC code: MMs03371205
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+/m0/s1

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Potential Energy
Epot(MMFF94)=37.9547 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: 0.177341  Sterimol/B1: 2.23123  Sterimol/B2: 2.43385  Sterimol/B3: 5.49398
  Sterimol/B4: 5.50709  Sterimol/L: 13.181 
 
 Surface and Volume Properties
  Accessible surface: 466.255  Positive charged surface: 381.359  Negative charged surface: 84.896  Volume: 254.125
  Hydrophobic surface: 422.177  Hydrophilic surface: 44.078
 
 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


MMs03371206
PUBCHEM-ZINC05751936