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ACROSORGANICS-ZINC01587723

 MMsINC code: MMs00009622
Type: Neutral
Formula: C7H14O
SMILES:   O=C(CC(C)(C)C)C
InChI:   InChI=1/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.68404  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288304  Sterimol/B1: 3.0135  Sterimol/B2: 3.37002  Sterimol/B3: 3.6238
  Sterimol/B4: 3.62446  Sterimol/L: 9.60844 
 
 Surface and Volume Properties
  Accessible surface: 310.073  Positive charged surface: 214.53  Negative charged surface: 95.5428  Volume: 135.625
  Hydrophobic surface: 238.071  Hydrophilic surface: 72.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.