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IBS-ZINC02132556

MMsINC code: MMs01793249

Type: Ionized
Formula: C19H18NO4-
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)[O-]
InChI:   InChI=1/C19H19NO4/c1-13(2)24-16-10-8-14(9-11-16)12-17(19(22)23)20-18(21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)(H,22,23)/p-1/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.356 g/mol  logS: -4.83137  SlogP: 1.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851872  Sterimol/B1: 2.95405  Sterimol/B2: 4.13614  Sterimol/B3: 4.31943
  Sterimol/B4: 7.96141  Sterimol/L: 14.6504 
 
 Surface and Volume Properties
  Accessible surface: 610.154  Positive charged surface: 332.046  Negative charged surface: 278.109  Volume: 318.75
  Hydrophobic surface: 454.791  Hydrophilic surface: 155.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01793248
IBS-ZINC02132556