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PUBCHEM-ZINC00462334

 MMsINC code: MMs02687351
Type: Ionized
Formula: C19H20NO4-
SMILES:   O(CC(=O)[O-])c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C19H21NO4/c1-19(2,3)14-6-4-13(5-7-14)18(23)20-15-8-10-16(11-9-15)24-12-17(21)22/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -5.68112  SlogP: 2.3651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269032  Sterimol/B1: 2.08419  Sterimol/B2: 3.69238  Sterimol/B3: 4.40227
  Sterimol/B4: 4.80803  Sterimol/L: 20.1846 
 
 Surface and Volume Properties
  Accessible surface: 611.203  Positive charged surface: 347.66  Negative charged surface: 263.543  Volume: 323.5
  Hydrophobic surface: 420.665  Hydrophilic surface: 190.538
 
 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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Parent related molecule:


MMs02687350
PUBCHEM-ZINC00462334