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PUBCHEM-ZINC04773244

 MMsINC code: MMs03168935
Type: Neutral
Formula: C12H24O2
SMILES:   OC1CCCCCCCCCCC1O
InChI:   InChI=1/C12H24O2/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11-14H,1-10H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.2327  SlogP: 2.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283753  Sterimol/B1: 3.03581  Sterimol/B2: 3.92335  Sterimol/B3: 4.33257
  Sterimol/B4: 5.57735  Sterimol/L: 9.84853 
 
 Surface and Volume Properties
  Accessible surface: 399.107  Positive charged surface: 322.401  Negative charged surface: 76.7068  Volume: 223.625
  Hydrophobic surface: 342.043  Hydrophilic surface: 57.064
 
 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: no related molecules available.