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CHEMBLOCK-ZINC04695743

MMsINC code: MMs00570431

Type: Ionized
Formula: C17H13NO6-2
SMILES:   O(C(C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C17H15NO6/c1-10(24-14-5-3-2-4-6-14)15(19)18-13-8-11(16(20)21)7-12(9-13)17(22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23)/p-2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.292 g/mol  logS: -4.2186  SlogP: -0.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04128  Sterimol/B1: 2.25193  Sterimol/B2: 4.48446  Sterimol/B3: 4.90493
  Sterimol/B4: 6.28349  Sterimol/L: 17.3031 
 
 Surface and Volume Properties
  Accessible surface: 571.401  Positive charged surface: 255.224  Negative charged surface: 316.177  Volume: 292
  Hydrophobic surface: 330.233  Hydrophilic surface: 241.168
 
 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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MMs00570430
CHEMBLOCK-ZINC04695743