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APOLLO-ZINC04102331

 MMsINC code: MMs00056787
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C1CCCCCC1
InChI:   InChI=1/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.95612  SlogP: 2.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18991  Sterimol/B1: 2.41983  Sterimol/B2: 3.21048  Sterimol/B3: 3.55727
  Sterimol/B4: 4.84126  Sterimol/L: 10.0899 
 
 Surface and Volume Properties
  Accessible surface: 324.326  Positive charged surface: 234.778  Negative charged surface: 89.5483  Volume: 148.25
  Hydrophobic surface: 234.738  Hydrophilic surface: 89.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00056788
APOLLO-ZINC04102331