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CHEMBLOCK-ZINC03626922

 MMsINC code: MMs00538965
Type: Ionized
Formula: C20H22NO7-
SMILES:   O(CC(=O)NC(CC(=O)[O-])c1cc(OC)c(OC)cc1)c1ccccc1OC
InChI:   InChI=1/C20H23NO7/c1-25-15-6-4-5-7-17(15)28-12-19(22)21-14(11-20(23)24)13-8-9-16(26-2)18(10-13)27-3/h4-10,14H,11-12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.396 g/mol  logS: -3.66508  SlogP: 1.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153075  Sterimol/B1: 2.24917  Sterimol/B2: 3.32088  Sterimol/B3: 6.14004
  Sterimol/B4: 9.97563  Sterimol/L: 16.9686 
 
 Surface and Volume Properties
  Accessible surface: 684.388  Positive charged surface: 487.255  Negative charged surface: 197.133  Volume: 363.25
  Hydrophobic surface: 540.917  Hydrophilic surface: 143.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00538964
CHEMBLOCK-ZINC03626922