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PUBCHEM-ZINC05424182

 MMsINC code: MMs03265742
Type: Tautomer
Formula: C10H18O2
SMILES:   O=C(CC(=O)C)CCCCCC
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-10(12)8-9(2)11/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.41253  SlogP: 2.505  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0279659  Sterimol/B1: 2.37489  Sterimol/B2: 2.51272  Sterimol/B3: 3.05918
  Sterimol/B4: 3.183  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 428.599  Positive charged surface: 312.329  Negative charged surface: 116.27  Volume: 191.625
  Hydrophobic surface: 342.383  Hydrophilic surface: 86.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03265741
PUBCHEM-ZINC05424182