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ASINEX-ZINC00097004

 MMsINC code: MMs00074224
Type: Neutral
Formula: C20H13NO4
SMILES:   O=C1N(c2ccccc2C)C(=O)c2c3c1ccc(c3ccc2)C(O)=O
InChI:   InChI=1/C20H13NO4/c1-11-5-2-3-8-16(11)21-18(22)14-7-4-6-12-13(20(24)25)9-10-15(17(12)14)19(21)23/h2-10H,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.327 g/mol  logS: -5.76634  SlogP: 3.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948011  Sterimol/B1: 2.22158  Sterimol/B2: 4.48568  Sterimol/B3: 5.35838
  Sterimol/B4: 6.24987  Sterimol/L: 16.2009 
 
 Surface and Volume Properties
  Accessible surface: 524.925  Positive charged surface: 269.404  Negative charged surface: 245.296  Volume: 299.5
  Hydrophobic surface: 389.761  Hydrophilic surface: 135.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00074225
ASINEX-ZINC00097004