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PUBCHEM-ZINC01846708

 MMsINC code: MMs02824255
Type: Neutral
Formula: C11H22O3
SMILES:   O(CCC(C)C)C(OCCC(C)C)=O
InChI:   InChI=1/C11H22O3/c1-9(2)5-7-13-11(12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -3.19437  SlogP: 3.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038232  Sterimol/B1: 2.15139  Sterimol/B2: 2.32385  Sterimol/B3: 3.89396
  Sterimol/B4: 4.28481  Sterimol/L: 16.9315 
 
 Surface and Volume Properties
  Accessible surface: 483.799  Positive charged surface: 354.354  Negative charged surface: 129.445  Volume: 224.5
  Hydrophobic surface: 344.486  Hydrophilic surface: 139.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.