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PUBCHEM-ZINC02011373

 MMsINC code: MMs02849449
Type: Neutral
Formula: C8H16O3
SMILES:   O1C(C)(C)C(O)C(O)C1(C)C
InChI:   InChI=1/C8H16O3/c1-7(2)5(9)6(10)8(3,4)11-7/h5-6,9-10H,1-4H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.78578  SlogP: 0.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443179  Sterimol/B1: 2.3996  Sterimol/B2: 3.44943  Sterimol/B3: 4.58424
  Sterimol/B4: 5.33619  Sterimol/L: 9.30956 
 
 Surface and Volume Properties
  Accessible surface: 345.571  Positive charged surface: 254.06  Negative charged surface: 91.5119  Volume: 163
  Hydrophobic surface: 196.127  Hydrophilic surface: 149.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.