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CHEMBLOCK-ZINC00106272

 MMsINC code: MMs00498392
Type: Ionized
Formula: C19H20NO4-
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)c1cc(ccc1)C)CC(=O)[O-]
InChI:   InChI=1/C19H21NO4/c1-3-24-16-9-7-14(8-10-16)17(12-18(21)22)20-19(23)15-6-4-5-13(2)11-15/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)=45.9395 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: 0.0880109  Sterimol/B1: 2.52432  Sterimol/B2: 3.70408  Sterimol/B3: 4.26016
  Sterimol/B4: 9.1294  Sterimol/L: 16.8826 
 
 Surface and Volume Properties
  Accessible surface: 613.194  Positive charged surface: 355.06  Negative charged surface: 258.134  Volume: 322.875
  Hydrophobic surface: 467.454  Hydrophilic surface: 145.74
 
 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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MMs00498391
CHEMBLOCK-ZINC00106272