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NCID-ZINC05742781

 MMsINC code: MMs02493679
Type: Neutral
Formula: C22H24O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(OC(CC2=O)c2ccc(O)cc2)cc(OC)c1
InChI:   InChI=1/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.424 g/mol  logS: -2.63969  SlogP: 0.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656117  Sterimol/B1: 2.53564  Sterimol/B2: 2.56187  Sterimol/B3: 4.91162
  Sterimol/B4: 8.61429  Sterimol/L: 18.9431 
 
 Surface and Volume Properties
  Accessible surface: 676.429  Positive charged surface: 485.606  Negative charged surface: 190.822  Volume: 388.5
  Hydrophobic surface: 433.611  Hydrophilic surface: 242.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.