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NCID-ZINC05051771

 MMsINC code: MMs02433482
Type: Neutral
Formula: C12H25NO
SMILES:   OCCNC1CC(CCC1C(C)C)C
InChI:   InChI=1/C12H25NO/c1-9(2)11-5-4-10(3)8-12(11)13-6-7-14/h9-14H,4-8H2,1-3H3/t10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=45.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.37351  SlogP: 2.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231469  Sterimol/B1: 2.2768  Sterimol/B2: 2.33856  Sterimol/B3: 4.58511
  Sterimol/B4: 7.75479  Sterimol/L: 11.5109 
 
 Surface and Volume Properties
  Accessible surface: 431.488  Positive charged surface: 343.816  Negative charged surface: 87.6723  Volume: 229.75
  Hydrophobic surface: 317.779  Hydrophilic surface: 113.709
 
 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


MMs02433483
NCID-ZINC05051771