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PUBCHEM-ZINC02562293

 MMsINC code: MMs02901521
Type: Neutral
Formula: C12H24O2
SMILES:   OC(C(=O)CCCCC)CCCCC
InChI:   InChI=1/C12H24O2/c1-3-5-7-9-11(13)12(14)10-8-6-4-2/h11,13H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.54878  SlogP: 3.077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372572  Sterimol/B1: 2.46506  Sterimol/B2: 2.68689  Sterimol/B3: 3.3058
  Sterimol/B4: 6.25734  Sterimol/L: 17.2889 
 
 Surface and Volume Properties
  Accessible surface: 487.705  Positive charged surface: 371.525  Negative charged surface: 116.18  Volume: 229.75
  Hydrophobic surface: 373.323  Hydrophilic surface: 114.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.