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NCID-ZINC05809747

 MMsINC code: MMs02499517
Type: Neutral
Formula: C22H22O10
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c(O)c2c(OC(=CC2=O)c2ccc(O)cc2)cc1OC
InChI:   InChI=1/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18+,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.408 g/mol  logS: -3.32985  SlogP: 0.333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0466844  Sterimol/B1: 2.29189  Sterimol/B2: 3.12721  Sterimol/B3: 4.99781
  Sterimol/B4: 8.6733  Sterimol/L: 19.3504 
 
 Surface and Volume Properties
  Accessible surface: 674.004  Positive charged surface: 466.01  Negative charged surface: 207.994  Volume: 377.5
  Hydrophobic surface: 400.277  Hydrophilic surface: 273.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.