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FDA-ZINC01530788

 MMsINC code: MMs01725563
Type: Ionized
Formula: C23H14O11-2
SMILES:   O1c2c(C(=O)C=C1C(=O)[O-])c(OCC(O)COc1c3c(OC(=CC3=O)C(=O)[O-]
)ccc1)ccc2
InChI:   InChI=1/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.354 g/mol  logS: -6.38144  SlogP: -1.0769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460984  Sterimol/B1: 2.36293  Sterimol/B2: 2.46138  Sterimol/B3: 5.07007
  Sterimol/B4: 8.17872  Sterimol/L: 21.421 
 
 Surface and Volume Properties
  Accessible surface: 702.792  Positive charged surface: 337.635  Negative charged surface: 365.156  Volume: 382.125
  Hydrophobic surface: 420.216  Hydrophilic surface: 282.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 4  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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Parent related molecule:


MMs01725562
FDA-ZINC01530788