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CHEMBLOCK-ZINC03624787

 MMsINC code: MMs00538791
Type: Neutral
Formula: C20H23NO6
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(OCC)cc1)c1ccccc1OC
InChI:   InChI=1/C20H23NO6/c1-3-26-15-10-8-14(9-11-15)16(12-20(23)24)21-19(22)13-27-18-7-5-4-6-17(18)25-2/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)=90.3658 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: 0.040862  Sterimol/B1: 2.77804  Sterimol/B2: 3.17442  Sterimol/B3: 4.19137
  Sterimol/B4: 8.93227  Sterimol/L: 19.6013 
 
 Surface and Volume Properties
  Accessible surface: 676.413  Positive charged surface: 454.186  Negative charged surface: 222.227  Volume: 354.5
  Hydrophobic surface: 509.287  Hydrophilic surface: 167.126
 
 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


MMs00538792
CHEMBLOCK-ZINC03624787