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PUBCHEM-ZINC05578374

 MMsINC code: MMs03312778
Type: Ionized
Formula: C19H20NO6-
SMILES:   O(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C19H21NO6/c1-11-5-6-15(12(2)7-11)26-10-18(21)20-14-9-17(25-4)16(24-3)8-13(14)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.37 g/mol  logS: -4.39669  SlogP: 1.70164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722016  Sterimol/B1: 2.39221  Sterimol/B2: 2.51979  Sterimol/B3: 4.63743
  Sterimol/B4: 6.80182  Sterimol/L: 19.8858 
 
 Surface and Volume Properties
  Accessible surface: 640.697  Positive charged surface: 428.703  Negative charged surface: 211.993  Volume: 337.875
  Hydrophobic surface: 512.837  Hydrophilic surface: 127.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03312777
PUBCHEM-ZINC05578374