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CHEMBLOCK-ZINC03626926

 MMsINC code: MMs00538970
Type: Neutral
Formula: C20H23NO7
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)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.404 g/mol  logS: -3.40463  SlogP: 2.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111167  Sterimol/B1: 3.2219  Sterimol/B2: 5.23184  Sterimol/B3: 5.69558
  Sterimol/B4: 8.09071  Sterimol/L: 18.7365 
 
 Surface and Volume Properties
  Accessible surface: 690.805  Positive charged surface: 502.361  Negative charged surface: 188.443  Volume: 361.875
  Hydrophobic surface: 531.888  Hydrophilic surface: 158.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00538971
CHEMBLOCK-ZINC03626926