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PUBCHEM-ZINC05649408

 MMsINC code: MMs03335483
Type: Neutral
Formula: C12H24O3
SMILES:   O1C(CCC)C(CC)C(OC1CCC)O
InChI:   InChI=1/C12H24O3/c1-4-7-10-9(6-3)12(13)15-11(14-10)8-5-2/h9-13H,4-8H2,1-3H3/t9-,10-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.08069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.59074  SlogP: 2.6727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214052  Sterimol/B1: 2.33761  Sterimol/B2: 3.67914  Sterimol/B3: 4.06946
  Sterimol/B4: 8.78037  Sterimol/L: 12.2405 
 
 Surface and Volume Properties
  Accessible surface: 474.227  Positive charged surface: 358.996  Negative charged surface: 115.231  Volume: 236.375
  Hydrophobic surface: 346.09  Hydrophilic surface: 128.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.