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NCID-ZINC04896575

 MMsINC code: MMs02413644
Type: Neutral
Formula: C8H14O2
SMILES:   O(C=O)C1CCCCCC1
InChI:   InChI=1/C8H14O2/c9-7-10-8-5-3-1-2-4-6-8/h7-8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.88135  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222505  Sterimol/B1: 2.42139  Sterimol/B2: 2.91722  Sterimol/B3: 3.92246
  Sterimol/B4: 4.89909  Sterimol/L: 10.7864 
 
 Surface and Volume Properties
  Accessible surface: 328.716  Positive charged surface: 232.682  Negative charged surface: 96.0344  Volume: 150.75
  Hydrophobic surface: 250.795  Hydrophilic surface: 77.921
 
 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.