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IBS-ZINC02093264

 MMsINC code: MMs01782858
Type: Ionized
Formula: C22H18O7-2
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2C)C(C)=C(CCC(=O)[O-])C1=O
InChI:   InChI=1/C22H20O7/c1-12-16-7-9-18(28-11-14-3-5-15(6-4-14)21(25)26)13(2)20(16)29-22(27)17(12)8-10-19(23)24/h3-7,9H,8,10-11H2,1-2H3,(H,23,24)(H,25,26)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.379 g/mol  logS: -5.33972  SlogP: 1.42652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258304  Sterimol/B1: 2.20772  Sterimol/B2: 3.40889  Sterimol/B3: 3.47923
  Sterimol/B4: 6.52403  Sterimol/L: 21.5307 
 
 Surface and Volume Properties
  Accessible surface: 653.217  Positive charged surface: 332.393  Negative charged surface: 320.824  Volume: 361.75
  Hydrophobic surface: 411.48  Hydrophilic surface: 241.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01782857
IBS-ZINC02093264