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OAKWOOD-ZINC04299075

 MMsINC code: MMs02552636
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(NC(C1)C)(C)C
InChI:   InChI=1/C8H17NO/c1-6-4-7(10)5-8(2,3)9-6/h6-7,9-10H,4-5H2,1-3H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.68895  SlogP: 0.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359723  Sterimol/B1: 2.35742  Sterimol/B2: 3.37591  Sterimol/B3: 3.61426
  Sterimol/B4: 5.3715  Sterimol/L: 9.60757 
 
 Surface and Volume Properties
  Accessible surface: 336.156  Positive charged surface: 257.895  Negative charged surface: 78.2616  Volume: 158.125
  Hydrophobic surface: 230.214  Hydrophilic surface: 105.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02552637
OAKWOOD-ZINC04299075