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PUBCHEM-ZINC05818706

 MMsINC code: MMs03397870
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(C(N)CC(C)C)CC
InChI:   InChI=1/C8H17NO/c1-4-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=24.5713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.3818  SlogP: 1.3389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16833  Sterimol/B1: 2.49241  Sterimol/B2: 3.27624  Sterimol/B3: 3.72408
  Sterimol/B4: 4.94432  Sterimol/L: 11.3992 
 
 Surface and Volume Properties
  Accessible surface: 366.355  Positive charged surface: 266.09  Negative charged surface: 100.265  Volume: 165.125
  Hydrophobic surface: 226.935  Hydrophilic surface: 139.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03397871
PUBCHEM-ZINC05818706