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NCID-ZINC05853629

 MMsINC code: MMs02508330
Type: Neutral
Formula: C21H22O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)C1c2c(C(=O)c3c1cc(O)cc3O)c(O)cc(c2)CO
InChI:   InChI=1/C21H22O10/c22-5-7-1-9-14(21-20(30)19(29)17(27)13(6-23)31-21)10-3-8(24)4-12(26)16(10)18(28)15(9)11(25)2-7/h1-4,13-14,17,19-27,29-30H,5-6H2/t13-,14+,17+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -1.65617  SlogP: -0.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136764  Sterimol/B1: 3.29806  Sterimol/B2: 4.08504  Sterimol/B3: 5.7239
  Sterimol/B4: 7.3804  Sterimol/L: 14.1683 
 
 Surface and Volume Properties
  Accessible surface: 617.086  Positive charged surface: 430.871  Negative charged surface: 186.215  Volume: 364.375
  Hydrophobic surface: 261.829  Hydrophilic surface: 355.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.