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PUBCHEM-ZINC04177372

 MMsINC code: MMs03096375
Type: Neutral
Formula: C22H32O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OCCC)cc1)(C)C
InChI:   InChI=1/C22H32O7/c1-6-11-23-15-9-7-14(8-10-15)12-24-18-17(16-13-25-21(2,3)27-16)26-20-19(18)28-22(4,5)29-20/h7-10,16-20H,6,11-13H2,1-5H3/t16-,17-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -4.54165  SlogP: 3.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738267  Sterimol/B1: 3.57425  Sterimol/B2: 4.44172  Sterimol/B3: 5.9567
  Sterimol/B4: 7.92758  Sterimol/L: 17.7193 
 
 Surface and Volume Properties
  Accessible surface: 697.976  Positive charged surface: 496.161  Negative charged surface: 201.814  Volume: 399.375
  Hydrophobic surface: 539.021  Hydrophilic surface: 158.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.