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PUBCHEM-ZINC05509618

 MMsINC code: MMs03291416
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(CCC)(C)C
InChI:   InChI=1/C7H14O/c1-4-5-7(2,3)6-8/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.2662  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305986  Sterimol/B1: 3.06788  Sterimol/B2: 3.46617  Sterimol/B3: 3.55231
  Sterimol/B4: 3.55672  Sterimol/L: 9.64725 
 
 Surface and Volume Properties
  Accessible surface: 311.789  Positive charged surface: 217.897  Negative charged surface: 93.8927  Volume: 138.5
  Hydrophobic surface: 205.558  Hydrophilic surface: 106.231
 
 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.