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PUBCHEM-ZINC05760891

 MMsINC code: MMs03374113
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(COC(C)C)C)CC(O)C
InChI:   InChI=1/C9H20O3/c1-7(2)11-6-9(4)12-5-8(3)10/h7-10H,5-6H2,1-4H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8939 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: 0.091551  Sterimol/B1: 3.25949  Sterimol/B2: 3.31911  Sterimol/B3: 3.84736
  Sterimol/B4: 4.544  Sterimol/L: 13.427 
 
 Surface and Volume Properties
  Accessible surface: 437.89  Positive charged surface: 330.906  Negative charged surface: 106.984  Volume: 195.625
  Hydrophobic surface: 304.857  Hydrophilic surface: 133.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.