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PUBCHEM-ZINC05526516

 MMsINC code: MMs03297663
Type: Neutral
Formula: C11H18O3
SMILES:   O1C(OCC1COC)C1CCC=CC1
InChI:   InChI=1/C11H18O3/c1-12-7-10-8-13-11(14-10)9-5-3-2-4-6-9/h2-3,9-11H,4-8H2,1H3/t9-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.05808  SlogP: 1.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597339  Sterimol/B1: 2.87244  Sterimol/B2: 2.95417  Sterimol/B3: 3.2964
  Sterimol/B4: 5.69648  Sterimol/L: 13.643 
 
 Surface and Volume Properties
  Accessible surface: 434.181  Positive charged surface: 360.83  Negative charged surface: 73.3514  Volume: 204.875
  Hydrophobic surface: 379.123  Hydrophilic surface: 55.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.