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CHEMBLOCK-ZINC00093403

 MMsINC code: MMs00496757
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)=31.3323 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: 0.269936  Sterimol/B1: 3.24033  Sterimol/B2: 3.35716  Sterimol/B3: 3.6692
  Sterimol/B4: 4.26523  Sterimol/L: 9.85838 
 
 Surface and Volume Properties
  Accessible surface: 335.831  Positive charged surface: 260.36  Negative charged surface: 75.4716  Volume: 159.5
  Hydrophobic surface: 221.29  Hydrophilic surface: 114.541
 
 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


MMs00496758
CHEMBLOCK-ZINC00093403