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NCID-ZINC05762843

 MMsINC code: MMs02496362
Type: Ionized
Formula: C24H15O12-3
SMILES:   OC1=C(C(=O)[O-])C(=O)C=CC1=C(c1cc(C)c(O)c(C(=O)[O-])c1O)c1cc
(C)c(O)c(C(=O)[O-])c1O
InChI:   InChI=1/C24H18O12/c1-7-5-10(20(29)15(17(7)26)23(33)34)13(9-3-4-12(25)14(19(9)28)22(31)32)11-6-8(2)18(27)16(21(11)30)24(35)36/h3-6,26-30H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/p-3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.372 g/mol  logS: -4.41597  SlogP: -1.82707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.353152  Sterimol/B1: 2.63241  Sterimol/B2: 5.37187  Sterimol/B3: 7.73424
  Sterimol/B4: 8.26533  Sterimol/L: 13.4151 
 
 Surface and Volume Properties
  Accessible surface: 669.865  Positive charged surface: 314.891  Negative charged surface: 353.59  Volume: 397.5
  Hydrophobic surface: 284.203  Hydrophilic surface: 385.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 6  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:


MMs02496361
NCID-ZINC05762843