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PUBCHEM-ZINC01850603

 MMsINC code: MMs02825589
Type: Neutral
Formula: C12H22O2
SMILES:   O1C(CCCCC1=O)CCCCCC
InChI:   InChI=1/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.22464  SlogP: 3.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490821  Sterimol/B1: 2.93266  Sterimol/B2: 3.34683  Sterimol/B3: 3.83784
  Sterimol/B4: 4.22404  Sterimol/L: 15.3474 
 
 Surface and Volume Properties
  Accessible surface: 454.337  Positive charged surface: 338.567  Negative charged surface: 115.77  Volume: 219.25
  Hydrophobic surface: 380.341  Hydrophilic surface: 73.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.