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PUBCHEM-ZINC05763576

 MMsINC code: MMs03376927
Type: Neutral
Formula: C12H25NO
SMILES:   OCCNC1C(CCCC1C)C(C)C
InChI:   InChI=1/C12H25NO/c1-9(2)11-6-4-5-10(3)12(11)13-7-8-14/h9-14H,4-8H2,1-3H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.06006  SlogP: 2.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344212  Sterimol/B1: 2.49085  Sterimol/B2: 3.27967  Sterimol/B3: 4.84807
  Sterimol/B4: 6.35871  Sterimol/L: 10.1858 
 
 Surface and Volume Properties
  Accessible surface: 427.097  Positive charged surface: 338.01  Negative charged surface: 89.0866  Volume: 228.75
  Hydrophobic surface: 322.869  Hydrophilic surface: 104.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03376928
PUBCHEM-ZINC05763576