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NCID-ZINC05051769

 MMsINC code: MMs02433478
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)=40.7502 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: 0.266983  Sterimol/B1: 3.24447  Sterimol/B2: 3.42428  Sterimol/B3: 3.69569
  Sterimol/B4: 6.85427  Sterimol/L: 11.0705 
 
 Surface and Volume Properties
  Accessible surface: 436.496  Positive charged surface: 346.521  Negative charged surface: 89.9748  Volume: 229.125
  Hydrophobic surface: 326.844  Hydrophilic surface: 109.652
 
 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


MMs02433479
NCID-ZINC05051769