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PUBCHEM-ZINC05793006

 MMsINC code: MMs03388269
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NCCC(C)C)C(CCCC)CC
InChI:   InChI=1/C13H27NO/c1-5-7-8-12(6-2)13(15)14-10-9-11(3)4/h11-12H,5-10H2,1-4H3,(H,14,15)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.79431  SlogP: 3.3651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574215  Sterimol/B1: 2.5952  Sterimol/B2: 2.68657  Sterimol/B3: 3.75743
  Sterimol/B4: 5.82385  Sterimol/L: 16.9606 
 
 Surface and Volume Properties
  Accessible surface: 516.547  Positive charged surface: 388.796  Negative charged surface: 127.751  Volume: 255.125
  Hydrophobic surface: 396.109  Hydrophilic surface: 120.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.