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CHEMBLOCK-ZINC03626926

 MMsINC code: MMs00538971
Type: Ionized
Formula: C20H22NO7-
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)COc1ccc(OC)cc1)CC(=O)[O-]
InChI:   InChI=1/C20H23NO7/c1-25-14-5-7-15(8-6-14)28-12-19(22)21-16(11-20(23)24)13-4-9-17(26-2)18(10-13)27-3/h4-10,16H,11-12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3731 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: 0.0963791  Sterimol/B1: 3.86399  Sterimol/B2: 5.17103  Sterimol/B3: 5.22647
  Sterimol/B4: 7.90542  Sterimol/L: 18.8613 
 
 Surface and Volume Properties
  Accessible surface: 686.262  Positive charged surface: 482.788  Negative charged surface: 203.474  Volume: 364.25
  Hydrophobic surface: 539.204  Hydrophilic surface: 147.058
 
 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:


MMs00538970
CHEMBLOCK-ZINC03626926