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MAYBRIDGE-ZINC00094586

MMsINC code: MMs02130816

Type: Ionized
Formula: C17H12NO3-
SMILES:   O(C)c1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C17H13NO3/c1-21-15-9-5-8-12-13(17(19)20)10-14(18-16(12)15)11-6-3-2-4-7-11/h2-10H,1H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.287 g/mol  logS: -4.64883  SlogP: 2.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225388  Sterimol/B1: 2.40857  Sterimol/B2: 2.44153  Sterimol/B3: 3.0198
  Sterimol/B4: 9.68819  Sterimol/L: 14.0584 
 
 Surface and Volume Properties
  Accessible surface: 506.46  Positive charged surface: 275.218  Negative charged surface: 220.79  Volume: 265.875
  Hydrophobic surface: 402.181  Hydrophilic surface: 104.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02130815
MAYBRIDGE-ZINC00094586