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CHEMBLOCK-ZINC04085210

 MMsINC code: MMs00542103
Type: Ionized
Formula: C19H18NO6-
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1Cc2c(c(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C19H19NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)9-20-10-12-5-4-6-13(19(22)23)16(12)18(20)21/h4-8H,9-10H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.354 g/mol  logS: -3.69631  SlogP: 1.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943445  Sterimol/B1: 2.37592  Sterimol/B2: 3.06672  Sterimol/B3: 4.64643
  Sterimol/B4: 9.10977  Sterimol/L: 15.4624 
 
 Surface and Volume Properties
  Accessible surface: 608.636  Positive charged surface: 425.949  Negative charged surface: 182.687  Volume: 326
  Hydrophobic surface: 469.479  Hydrophilic surface: 139.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00542102
CHEMBLOCK-ZINC04085210