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PUBCHEM-ZINC02011346

 MMsINC code: MMs02849430
Type: Neutral
Formula: C12H24O2
SMILES:   O1C(CC)(CC)C(O)CC1(CC)CC
InChI:   InChI=1/C12H24O2/c1-5-11(6-2)9-10(13)12(7-3,8-4)14-11/h10,13H,5-9H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -1.99717  SlogP: 2.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335506  Sterimol/B1: 2.53385  Sterimol/B2: 2.61041  Sterimol/B3: 5.42301
  Sterimol/B4: 5.53441  Sterimol/L: 10.0516 
 
 Surface and Volume Properties
  Accessible surface: 413.665  Positive charged surface: 297.859  Negative charged surface: 115.806  Volume: 221.375
  Hydrophobic surface: 290.537  Hydrophilic surface: 123.128
 
 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.