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PUBCHEM-ZINC06031249

 MMsINC code: MMs03503793
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(NCC1C)(C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9-8(2,3)4-7(6)10/h6-7,9-10H,4-5H2,1-3H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.56351  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242001  Sterimol/B1: 3.22713  Sterimol/B2: 3.3595  Sterimol/B3: 3.37197
  Sterimol/B4: 4.71613  Sterimol/L: 9.83682 
 
 Surface and Volume Properties
  Accessible surface: 338.803  Positive charged surface: 261.54  Negative charged surface: 77.2624  Volume: 161.25
  Hydrophobic surface: 219.762  Hydrophilic surface: 119.041
 
 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


MMs03503794
PUBCHEM-ZINC06031249