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IFLAB-ZINC01773341

MMsINC code: MMs01985571

Type: Neutral
Formula: C18H19NO4
SMILES:   O(CCCC(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19NO4/c1-13-7-9-16(10-8-13)23-11-3-6-17(20)19-15-5-2-4-14(12-15)18(21)22/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.9587  SlogP: 3.49092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119781  Sterimol/B1: 2.4766  Sterimol/B2: 3.07339  Sterimol/B3: 4.35386
  Sterimol/B4: 4.83409  Sterimol/L: 19.7395 
 
 Surface and Volume Properties
  Accessible surface: 610.377  Positive charged surface: 376.942  Negative charged surface: 233.435  Volume: 303.625
  Hydrophobic surface: 464.7  Hydrophilic surface: 145.677
 
 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


MMs01985572
IFLAB-ZINC01773341