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NCID-ZINC05812055

 MMsINC code: MMs02501279
Type: Neutral
Formula: C25H22O10
SMILES:   Oc1c(cc(cc1C)C(O)(c1cc(C(O)=O)c(O)c(c1)C)c1cc(C(O)=O)c(O)c(c
1)C)C(O)=O
InChI:   InChI=1/C25H22O10/c1-10-4-13(7-16(19(10)26)22(29)30)25(35,14-5-11(2)20(27)17(8-14)23(31)32)15-6-12(3)21(28)18(9-15)24(33)34/h4-9,26-28,35H,1-3H3,(H,29,30)(H,31,32)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.441 g/mol  logS: -3.99546  SlogP: 3.41896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.539084  Sterimol/B1: 2.51961  Sterimol/B2: 5.16406  Sterimol/B3: 7.44118
  Sterimol/B4: 8.11345  Sterimol/L: 12.9631 
 
 Surface and Volume Properties
  Accessible surface: 705.306  Positive charged surface: 448.099  Negative charged surface: 257.207  Volume: 420.25
  Hydrophobic surface: 329.236  Hydrophilic surface: 376.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02501280
NCID-ZINC05812055