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PUBCHEM-ZINC05760883

 MMsINC code: MMs03374109
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(COC(C)C)CO)C(C)C
InChI:   InChI=1/C9H20O3/c1-7(2)11-6-9(5-10)12-8(3)4/h7-10H,5-6H2,1-4H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.98212  SlogP: 1.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127738  Sterimol/B1: 2.16144  Sterimol/B2: 3.1392  Sterimol/B3: 3.44622
  Sterimol/B4: 6.48449  Sterimol/L: 12.1634 
 
 Surface and Volume Properties
  Accessible surface: 418.568  Positive charged surface: 326.512  Negative charged surface: 92.056  Volume: 194.75
  Hydrophobic surface: 295.852  Hydrophilic surface: 122.716
 
 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.