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NCID-ZINC03947434

 MMsINC code: MMs02381968
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2cc(O)c(O)cc2)c1
InChI:   InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -2.87507  SlogP: -0.4017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774337  Sterimol/B1: 4.48402  Sterimol/B2: 4.74096  Sterimol/B3: 4.8113
  Sterimol/B4: 5.90428  Sterimol/L: 18.602 
 
 Surface and Volume Properties
  Accessible surface: 675.02  Positive charged surface: 448.9  Negative charged surface: 226.119  Volume: 369.75
  Hydrophobic surface: 325.236  Hydrophilic surface: 349.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.