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CHEMBLOCK-ZINC04343773

 MMsINC code: MMs00548248
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CC(CNC1(C)C)C
InChI:   InChI=1/C8H15NO/c1-6-4-7(10)8(2,3)9-5-6/h6,9H,4-5H2,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.77755  SlogP: 0.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253083  Sterimol/B1: 3.22484  Sterimol/B2: 3.27106  Sterimol/B3: 3.42971
  Sterimol/B4: 4.12066  Sterimol/L: 9.79798 
 
 Surface and Volume Properties
  Accessible surface: 328.79  Positive charged surface: 233.415  Negative charged surface: 95.3748  Volume: 154.875
  Hydrophobic surface: 221.235  Hydrophilic surface: 107.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00548249
CHEMBLOCK-ZINC04343773