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CHEMBLOCK-ZINC04343851

 MMsINC code: MMs00548286
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CC(CN(C)C1C)C
InChI:   InChI=1/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.58129  SlogP: 0.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229014  Sterimol/B1: 2.83304  Sterimol/B2: 3.28092  Sterimol/B3: 3.53201
  Sterimol/B4: 5.09578  Sterimol/L: 9.48297 
 
 Surface and Volume Properties
  Accessible surface: 330.807  Positive charged surface: 246.402  Negative charged surface: 84.4055  Volume: 154.375
  Hydrophobic surface: 246.297  Hydrophilic surface: 84.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00548287
CHEMBLOCK-ZINC04343851