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ACROSORGANICS-ZINC01680820

 MMsINC code: MMs00010764
Type: Neutral
Formula: C8H14O
SMILES:   O=C1C(CCCC1C)C
InChI:   InChI=1/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.15687  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166993  Sterimol/B1: 2.72989  Sterimol/B2: 2.78835  Sterimol/B3: 3.09966
  Sterimol/B4: 5.41683  Sterimol/L: 9.77709 
 
 Surface and Volume Properties
  Accessible surface: 317.994  Positive charged surface: 236.153  Negative charged surface: 81.8409  Volume: 143.75
  Hydrophobic surface: 249.831  Hydrophilic surface: 68.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.