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NCID-ZINC05836018

 MMsINC code: MMs02504642
Type: Neutral
Formula: C22H16O8
SMILES:   O1CC1C(O)(CO)C=1Oc2c(c(cc3c2C(=O)c2c(cccc2O)C3=O)C)C(=O)C=1
InChI:   InChI=1/C22H16O8/c1-9-5-11-18(20(27)17-10(19(11)26)3-2-4-12(17)24)21-16(9)13(25)6-14(30-21)22(28,8-23)15-7-29-15/h2-6,15,23-24,28H,7-8H2,1H3/t15-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.362 g/mol  logS: -5.27908  SlogP: 1.05722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0674729  Sterimol/B1: 2.03091  Sterimol/B2: 3.49361  Sterimol/B3: 3.98025
  Sterimol/B4: 10.2323  Sterimol/L: 14.5587 
 
 Surface and Volume Properties
  Accessible surface: 589.915  Positive charged surface: 362.737  Negative charged surface: 227.178  Volume: 348.25
  Hydrophobic surface: 386.707  Hydrophilic surface: 203.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.