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PUBCHEM-ZINC05464928

 MMsINC code: MMs03277353
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NC(CCCCC)C)C(C)(C)C
InChI:   InChI=1/C12H25NO/c1-6-7-8-9-10(2)13-11(14)12(3,4)5/h10H,6-9H2,1-5H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=13.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -2.77763  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915415  Sterimol/B1: 3.08306  Sterimol/B2: 3.34191  Sterimol/B3: 3.62417
  Sterimol/B4: 6.69237  Sterimol/L: 13.6741 
 
 Surface and Volume Properties
  Accessible surface: 475.637  Positive charged surface: 347.874  Negative charged surface: 127.763  Volume: 234.25
  Hydrophobic surface: 357.878  Hydrophilic surface: 117.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.