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CHEMBLOCK-ZINC00116244

 MMsINC code: MMs00499880
Type: Ionized
Formula: C19H20NO4-
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C19H21NO4/c1-3-24-16-10-8-14(9-11-16)17(12-18(21)22)20-19(23)15-6-4-13(2)5-7-15/h4-11,17H,3,12H2,1-2H3,(H,20,23)(H,21,22)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -4.28863  SlogP: 2.10032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856085  Sterimol/B1: 2.47244  Sterimol/B2: 3.19658  Sterimol/B3: 4.41466
  Sterimol/B4: 8.97745  Sterimol/L: 17.7784 
 
 Surface and Volume Properties
  Accessible surface: 605.963  Positive charged surface: 353.6  Negative charged surface: 252.363  Volume: 321.375
  Hydrophobic surface: 457.924  Hydrophilic surface: 148.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00499879
CHEMBLOCK-ZINC00116244