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ASINEX-ZINC02045075

 MMsINC code: MMs00261087
Type: Neutral
Formula: C6H15NO
SMILES:   OC(CC(N)(C)C)C
InChI:   InChI=1/C6H15NO/c1-5(8)4-6(2,3)7/h5,8H,4,7H2,1-3H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.26276  SlogP: 0.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241294  Sterimol/B1: 2.80902  Sterimol/B2: 2.94894  Sterimol/B3: 3.688
  Sterimol/B4: 4.07201  Sterimol/L: 9.70752 
 
 Surface and Volume Properties
  Accessible surface: 311.691  Positive charged surface: 240.615  Negative charged surface: 71.0755  Volume: 137.25
  Hydrophobic surface: 176.002  Hydrophilic surface: 135.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00261088
ASINEX-ZINC02045075