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CHEMBLOCK-ZINC00093407

 MMsINC code: MMs00496759
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(CNC1(C)C)C
InChI:   InChI=1/C8H17NO/c1-6-4-7(10)8(2,3)9-5-6/h6-7,9-10H,4-5H2,1-3H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4819 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: 0.283299  Sterimol/B1: 3.28678  Sterimol/B2: 3.34893  Sterimol/B3: 3.51825
  Sterimol/B4: 4.38572  Sterimol/L: 9.78714 
 
 Surface and Volume Properties
  Accessible surface: 335.105  Positive charged surface: 259.226  Negative charged surface: 75.8789  Volume: 160.75
  Hydrophobic surface: 224.777  Hydrophilic surface: 110.328
 
 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


MMs00496760
CHEMBLOCK-ZINC00093407