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NCID-ZINC01599889

 MMsINC code: MMs02253103
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NC(C)C)C(C(C)(C)C)C(C)C
InChI:   InChI=1/C12H25NO/c1-8(2)10(12(5,6)7)11(14)13-9(3)4/h8-10H,1-7H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.40453  SlogP: 2.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197417  Sterimol/B1: 2.09375  Sterimol/B2: 3.25705  Sterimol/B3: 4.8641
  Sterimol/B4: 6.24497  Sterimol/L: 11.8255 
 
 Surface and Volume Properties
  Accessible surface: 430.518  Positive charged surface: 297.978  Negative charged surface: 132.54  Volume: 231.125
  Hydrophobic surface: 292.233  Hydrophilic surface: 138.285
 
 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.