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NCID-ZINC01848544

 MMsINC code: MMs02371419
Type: Neutral
Formula: C12H22O2
SMILES:   O(C(=O)CCCCCC)C1CCCC1
InChI:   InChI=1/C12H22O2/c1-2-3-4-5-10-12(13)14-11-8-6-7-9-11/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.22464  SlogP: 3.4426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347409  Sterimol/B1: 2.62064  Sterimol/B2: 3.00244  Sterimol/B3: 3.39179
  Sterimol/B4: 3.87135  Sterimol/L: 16.8435 
 
 Surface and Volume Properties
  Accessible surface: 482.084  Positive charged surface: 378.026  Negative charged surface: 104.058  Volume: 225
  Hydrophobic surface: 426.745  Hydrophilic surface: 55.339
 
 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.