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CHEMBLOCK-ZINC03623032

 MMsINC code: MMs00538395
Type: Neutral
Formula: C20H23NO6
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)COc1ccccc1)CC(O)=O
InChI:   InChI=1/C20H23NO6/c1-3-26-17-10-9-14(11-18(17)25-2)16(12-20(23)24)21-19(22)13-27-15-7-5-4-6-8-15/h4-11,16H,3,12-13H2,1-2H3,(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)=89.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.405 g/mol  logS: -3.68146  SlogP: 2.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679629  Sterimol/B1: 2.43638  Sterimol/B2: 4.40226  Sterimol/B3: 4.47962
  Sterimol/B4: 9.1923  Sterimol/L: 19.2308 
 
 Surface and Volume Properties
  Accessible surface: 676.675  Positive charged surface: 455.261  Negative charged surface: 221.414  Volume: 353.375
  Hydrophobic surface: 513.482  Hydrophilic surface: 163.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00538396
CHEMBLOCK-ZINC03623032