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ASINEX-ZINC00225936

 MMsINC code: MMs00094295
Type: Neutral
Formula: C15H11NO5
SMILES:   OC(=O)c1ccc(cc1C(=O)c1ccc(N)cc1)C(O)=O
InChI:   InChI=1/C15H11NO5/c16-10-4-1-8(2-5-10)13(17)12-7-9(14(18)19)3-6-11(12)15(20)21/h1-7H,16H2,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -3.11737  SlogP: 1.8962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140448  Sterimol/B1: 3.04554  Sterimol/B2: 4.02815  Sterimol/B3: 5.31987
  Sterimol/B4: 6.27613  Sterimol/L: 14.357 
 
 Surface and Volume Properties
  Accessible surface: 485.955  Positive charged surface: 270.352  Negative charged surface: 215.604  Volume: 248.625
  Hydrophobic surface: 223.096  Hydrophilic surface: 262.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00094296
ASINEX-ZINC00225936