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OAKWOOD-ZINC02578023

 MMsINC code: MMs02546765
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(CC)(C)C)C
InChI:   InChI=1/C7H14O/c1-5-7(3,4)6(2)8/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.05714  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316144  Sterimol/B1: 3.10009  Sterimol/B2: 3.62208  Sterimol/B3: 3.62615
  Sterimol/B4: 3.71284  Sterimol/L: 9.66475 
 
 Surface and Volume Properties
  Accessible surface: 300.867  Positive charged surface: 195.492  Negative charged surface: 105.375  Volume: 135.625
  Hydrophobic surface: 216.308  Hydrophilic surface: 84.559
 
 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.