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PUBCHEM-ZINC05524126

 MMsINC code: MMs03297027
Type: Neutral
Formula: C12H27NO
SMILES:   OC(CNC(CCCCCC)C)(C)C
InChI:   InChI=1/C12H27NO/c1-5-6-7-8-9-11(2)13-10-12(3,4)14/h11,13-14H,5-10H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -2.72643  SlogP: 2.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071385  Sterimol/B1: 2.88735  Sterimol/B2: 3.21157  Sterimol/B3: 3.60105
  Sterimol/B4: 6.80412  Sterimol/L: 15.0412 
 
 Surface and Volume Properties
  Accessible surface: 496.038  Positive charged surface: 385.838  Negative charged surface: 110.201  Volume: 243.375
  Hydrophobic surface: 376.689  Hydrophilic surface: 119.349
 
 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


MMs03297028
PUBCHEM-ZINC05524126