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ASINEX-ZINC00267334

MMsINC code: MMs00103481

Type: Neutral
Formula: C17H14N2O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC(O)=O)ccc1)cccc2
InChI:   InChI=1/C17H14N2O4/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -4.66232  SlogP: 3.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119435  Sterimol/B1: 2.87844  Sterimol/B2: 2.88013  Sterimol/B3: 3.54157
  Sterimol/B4: 8.07892  Sterimol/L: 17.0188 
 
 Surface and Volume Properties
  Accessible surface: 559.328  Positive charged surface: 333.682  Negative charged surface: 225.647  Volume: 283
  Hydrophobic surface: 380.773  Hydrophilic surface: 178.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00103482
ASINEX-ZINC00267334