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CHEMBLOCK-ZINC04710414

 MMsINC code: MMs00572243
Type: Ionized
Formula: C22H22NO7-
SMILES:   O(C)c1cc(ccc1OC)C(OCC(=O)[O-])c1nccc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C22H23NO7/c1-26-16-6-5-14(10-17(16)27-2)22(30-12-20(24)25)21-15-11-19(29-4)18(28-3)9-13(15)7-8-23-21/h5-11,22H,12H2,1-4H3,(H,24,25)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.418 g/mol  logS: -4.49945  SlogP: 2.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302929  Sterimol/B1: 2.35571  Sterimol/B2: 4.77001  Sterimol/B3: 7.80744
  Sterimol/B4: 7.85335  Sterimol/L: 16.5744 
 
 Surface and Volume Properties
  Accessible surface: 695.363  Positive charged surface: 515.415  Negative charged surface: 170.66  Volume: 386
  Hydrophobic surface: 563.669  Hydrophilic surface: 131.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00572242
CHEMBLOCK-ZINC04710414