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PUBCHEM-ZINC04098733

 MMsINC code: MMs03091216
Type: Neutral
Formula: C21H28O9
SMILES:   O1C(CO)C(O)C(O)C(OC(=O)\C=C\c2ccc(O)cc2)C1OC1CCCCC1O
InChI:   InChI=1/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.446 g/mol  logS: -2.37109  SlogP: 0.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793118  Sterimol/B1: 2.45611  Sterimol/B2: 5.32622  Sterimol/B3: 6.45371
  Sterimol/B4: 7.03566  Sterimol/L: 18.8655 
 
 Surface and Volume Properties
  Accessible surface: 705.553  Positive charged surface: 485.622  Negative charged surface: 219.932  Volume: 386.5
  Hydrophobic surface: 463.826  Hydrophilic surface: 241.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.