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PUBCHEM-ZINC04534390

 MMsINC code: MMs03131018
Type: Neutral
Formula: C22H18O10
SMILES:   O1c2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C1c1cc(O)c(O)cc1)c(O)cc(O)c
2
InChI:   InChI=1/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.376 g/mol  logS: -3.02945  SlogP: 2.62307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968992  Sterimol/B1: 2.76419  Sterimol/B2: 4.70053  Sterimol/B3: 5.28622
  Sterimol/B4: 8.05509  Sterimol/L: 17.6047 
 
 Surface and Volume Properties
  Accessible surface: 674.519  Positive charged surface: 417.06  Negative charged surface: 257.46  Volume: 369.25
  Hydrophobic surface: 312.775  Hydrophilic surface: 361.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.