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PUBCHEM-ZINC04177345

 MMsINC code: MMs03096371
Type: Neutral
Formula: C21H30O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OCC)cc1)(C)C
InChI:   InChI=1/C21H30O7/c1-6-22-14-9-7-13(8-10-14)11-23-17-16(15-12-24-20(2,3)26-15)25-19-18(17)27-21(4,5)28-19/h7-10,15-19H,6,11-12H2,1-5H3/t15-,16+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.464 g/mol  logS: -4.33988  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602688  Sterimol/B1: 3.25147  Sterimol/B2: 3.9723  Sterimol/B3: 4.24456
  Sterimol/B4: 7.79472  Sterimol/L: 19.1097 
 
 Surface and Volume Properties
  Accessible surface: 693.428  Positive charged surface: 492.266  Negative charged surface: 201.162  Volume: 381.375
  Hydrophobic surface: 534.698  Hydrophilic surface: 158.73
 
 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.