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NCID-ZINC05004355

 MMsINC code: MMs02426586
Type: Neutral
Formula: C20H22O10
SMILES:   O1c2c(CC(O)C1c1cc(O)c(O)cc1)c(O)cc(OC1OCC(O)C(O)C1O)c2
InChI:   InChI=1/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17+,18+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.386 g/mol  logS: -1.71361  SlogP: -0.24623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482231  Sterimol/B1: 2.92156  Sterimol/B2: 3.14116  Sterimol/B3: 4.32863
  Sterimol/B4: 6.28129  Sterimol/L: 19.4597 
 
 Surface and Volume Properties
  Accessible surface: 658.784  Positive charged surface: 466.587  Negative charged surface: 192.197  Volume: 356
  Hydrophobic surface: 345.861  Hydrophilic surface: 312.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.