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PUBCHEM-ZINC04773220

 MMsINC code: MMs03168931
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.052 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: 0.227689  Sterimol/B1: 3.08543  Sterimol/B2: 3.32477  Sterimol/B3: 3.58709
  Sterimol/B4: 6.47108  Sterimol/L: 10.6878 
 
 Surface and Volume Properties
  Accessible surface: 402.028  Positive charged surface: 312.521  Negative charged surface: 89.5069  Volume: 222
  Hydrophobic surface: 327.734  Hydrophilic surface: 74.294
 
 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.