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PUBCHEM-ZINC02012341

 MMsINC code: MMs02850061
Type: Neutral
Formula: C12H24O2
SMILES:   OC(=O)C(CCCCCC)CCCC
InChI:   InChI=1/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.65635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -4.11904  SlogP: 3.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372012  Sterimol/B1: 2.64363  Sterimol/B2: 3.28044  Sterimol/B3: 3.47443
  Sterimol/B4: 4.38329  Sterimol/L: 17.2213 
 
 Surface and Volume Properties
  Accessible surface: 485.003  Positive charged surface: 378.226  Negative charged surface: 106.777  Volume: 232.25
  Hydrophobic surface: 365.498  Hydrophilic surface: 119.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02850062
PUBCHEM-ZINC02012341