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PUBCHEM-ZINC06036669

 MMsINC code: MMs03506568
Type: Neutral
Formula: C10H22O3
SMILES:   O(C(C)(C)C)CC(OCCCO)C
InChI:   InChI=1/C10H22O3/c1-9(12-7-5-6-11)8-13-10(2,3)4/h9,11H,5-8H2,1-4H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.283 g/mol  logS: -1.18389  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941894  Sterimol/B1: 2.28515  Sterimol/B2: 2.95997  Sterimol/B3: 3.9916
  Sterimol/B4: 6.11109  Sterimol/L: 14.2727 
 
 Surface and Volume Properties
  Accessible surface: 456.659  Positive charged surface: 353.374  Negative charged surface: 103.285  Volume: 214.125
  Hydrophobic surface: 327.018  Hydrophilic surface: 129.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.