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PUBCHEM-ZINC02041996

 MMsINC code: MMs02863351
Type: Neutral
Formula: C11H22O4
SMILES:   O(C(=O)CCCCCC)CC(O)COC
InChI:   InChI=1/C11H22O4/c1-3-4-5-6-7-11(13)15-9-10(12)8-14-2/h10,12H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.293 g/mol  logS: -2.20882  SlogP: 1.5073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226783  Sterimol/B1: 2.46686  Sterimol/B2: 2.86837  Sterimol/B3: 2.8847
  Sterimol/B4: 3.94762  Sterimol/L: 19.4403 
 
 Surface and Volume Properties
  Accessible surface: 513.653  Positive charged surface: 414.121  Negative charged surface: 99.5321  Volume: 230.75
  Hydrophobic surface: 398.799  Hydrophilic surface: 114.854
 
 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.