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PUBCHEM-ZINC06036445

 MMsINC code: MMs03506276
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(CCO)C)CCC(O)C
InChI:   InChI=1/C8H18O3/c1-7(10)4-6-11-8(2)3-5-9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.38606  SlogP: 0.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710723  Sterimol/B1: 2.55624  Sterimol/B2: 3.1821  Sterimol/B3: 3.51926
  Sterimol/B4: 5.15617  Sterimol/L: 12.4384 
 
 Surface and Volume Properties
  Accessible surface: 403.961  Positive charged surface: 313.733  Negative charged surface: 90.2279  Volume: 176.5
  Hydrophobic surface: 260.978  Hydrophilic surface: 142.983
 
 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.