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NCID-ZINC05496856

 MMsINC code: MMs02468163
Type: Neutral
Formula: C8H17NO
SMILES:   O1CN(CC1C)C(C)(C)C
InChI:   InChI=1/C8H17NO/c1-7-5-9(6-10-7)8(2,3)4/h7H,5-6H2,1-4H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.79425  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211522  Sterimol/B1: 3.08191  Sterimol/B2: 3.43043  Sterimol/B3: 3.77398
  Sterimol/B4: 4.02585  Sterimol/L: 10.6366 
 
 Surface and Volume Properties
  Accessible surface: 342.21  Positive charged surface: 256.334  Negative charged surface: 85.8761  Volume: 160.25
  Hydrophobic surface: 239.731  Hydrophilic surface: 102.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.