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NCID-ZINC01599397

 MMsINC code: MMs02252689
Type: Neutral
Formula: C11H22O3
SMILES:   O1CC(O)COC1C(CCCC)CC
InChI:   InChI=1/C11H22O3/c1-3-5-6-9(4-2)11-13-7-10(12)8-14-11/h9-12H,3-8H2,1-2H3/t9-,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.49448  SlogP: 1.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126612  Sterimol/B1: 2.33729  Sterimol/B2: 3.16191  Sterimol/B3: 3.81268
  Sterimol/B4: 8.02445  Sterimol/L: 12.7192 
 
 Surface and Volume Properties
  Accessible surface: 450.456  Positive charged surface: 365.03  Negative charged surface: 85.4262  Volume: 218.375
  Hydrophobic surface: 348.122  Hydrophilic surface: 102.334
 
 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.