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PUBCHEM-ZINC00489828

 MMsINC code: MMs02692253
Type: Ionized
Formula: C19H20NO5-
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]
InChI:   InChI=1/C19H21NO5/c1-12(2)25-16-9-5-14(6-10-16)18(22)20-17(19(23)24)11-13-3-7-15(21)8-4-13/h3-10,12,17,21H,11H2,1-2H3,(H,20,22)(H,23,24)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.371 g/mol  logS: -3.95952  SlogP: 1.27037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770258  Sterimol/B1: 3.04026  Sterimol/B2: 4.6087  Sterimol/B3: 5.14404
  Sterimol/B4: 6.79975  Sterimol/L: 15.673 
 
 Surface and Volume Properties
  Accessible surface: 602.518  Positive charged surface: 347.355  Negative charged surface: 255.163  Volume: 328.875
  Hydrophobic surface: 402.123  Hydrophilic surface: 200.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02692252
PUBCHEM-ZINC00489828