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IFLAB-ZINC00122213

MMsINC code: MMs01974382

Type: Neutral
Formula: C17H17NO4
SMILES:   O(CC(=O)Nc1cc(ccc1)C(O)=O)c1cccc(C)c1C
InChI:   InChI=1/C17H17NO4/c1-11-5-3-8-15(12(11)2)22-10-16(19)18-14-7-4-6-13(9-14)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -4.03548  SlogP: 3.01914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203901  Sterimol/B1: 2.92643  Sterimol/B2: 3.06232  Sterimol/B3: 3.4147
  Sterimol/B4: 5.78962  Sterimol/L: 16.772 
 
 Surface and Volume Properties
  Accessible surface: 556.891  Positive charged surface: 332.676  Negative charged surface: 224.215  Volume: 284.75
  Hydrophobic surface: 411.875  Hydrophilic surface: 145.016
 
 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


MMs01974383
IFLAB-ZINC00122213