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NCID-ZINC01714559

 MMsINC code: MMs02340674
Type: Neutral
Formula: C14H31NO
SMILES:   OC(CNC(CCC(C)C)CCC(C)C)C
InChI:   InChI=1/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.408 g/mol  logS: -3.63143  SlogP: 3.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104414  Sterimol/B1: 2.58829  Sterimol/B2: 3.84419  Sterimol/B3: 3.97127
  Sterimol/B4: 6.80109  Sterimol/L: 14.6266 
 
 Surface and Volume Properties
  Accessible surface: 516.152  Positive charged surface: 384.435  Negative charged surface: 131.717  Volume: 278.25
  Hydrophobic surface: 364.837  Hydrophilic surface: 151.315
 
 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


MMs02340675
NCID-ZINC01714559