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NCID-ZINC01716847

 MMsINC code: MMs02342430
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-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3344 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: 0.0633783  Sterimol/B1: 2.89678  Sterimol/B2: 2.91343  Sterimol/B3: 3.44562
  Sterimol/B4: 6.97398  Sterimol/L: 14.9443 
 
 Surface and Volume Properties
  Accessible surface: 494.698  Positive charged surface: 382.116  Negative charged surface: 112.583  Volume: 243.25
  Hydrophobic surface: 374.027  Hydrophilic surface: 120.671
 
 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


MMs02342431
NCID-ZINC01716847