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CHEMBLOCK-ZINC04525275

 MMsINC code: MMs00555216
Type: Ionized
Formula: C20H19NO6-2
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccccc1C(CC)C
InChI:   InChI=1/C20H21NO6/c1-3-12(2)16-6-4-5-7-17(16)27-11-18(22)21-15-9-13(19(23)24)8-14(10-15)20(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/p-2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -5.59752  SlogP: 0.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303428  Sterimol/B1: 2.47164  Sterimol/B2: 2.54079  Sterimol/B3: 4.94188
  Sterimol/B4: 9.04673  Sterimol/L: 17.4811 
 
 Surface and Volume Properties
  Accessible surface: 646.484  Positive charged surface: 336.656  Negative charged surface: 309.828  Volume: 345.75
  Hydrophobic surface: 383.51  Hydrophilic surface: 262.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00555215
CHEMBLOCK-ZINC04525275