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NCID-ZINC05812460

 MMsINC code: MMs02501584
Type: Neutral
Formula: C25H22O9
SMILES:   Oc1c(cc(cc1C)C(c1cc(C(O)=O)c(O)c(c1)C)c1cc(C(O)=O)c(O)c(c1)C
)C(O)=O
InChI:   InChI=1/C25H22O9/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34/h4-9,19,26-28H,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)=149.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.442 g/mol  logS: -4.44748  SlogP: 4.00346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359523  Sterimol/B1: 3.08384  Sterimol/B2: 3.83173  Sterimol/B3: 6.10751
  Sterimol/B4: 9.79274  Sterimol/L: 13.2713 
 
 Surface and Volume Properties
  Accessible surface: 707.932  Positive charged surface: 452.942  Negative charged surface: 254.99  Volume: 410.875
  Hydrophobic surface: 346.889  Hydrophilic surface: 361.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  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


MMs02501585
NCID-ZINC05812460