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PUBCHEM-ZINC01442748

 MMsINC code: MMs02806078
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)CC1CCCC1C
InChI:   InChI=1/C8H14O2/c1-6-3-2-4-7(6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.26957  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159236  Sterimol/B1: 2.08554  Sterimol/B2: 2.65513  Sterimol/B3: 3.22733
  Sterimol/B4: 5.83885  Sterimol/L: 10.469 
 
 Surface and Volume Properties
  Accessible surface: 329.011  Positive charged surface: 239.581  Negative charged surface: 89.43  Volume: 148.75
  Hydrophobic surface: 220.392  Hydrophilic surface: 108.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02806079
PUBCHEM-ZINC01442748