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CHEMBLOCK-ZINC03624748

 MMsINC code: MMs00538771
Type: Neutral
Formula: C20H23NO5
SMILES:   O(C(C(=O)NC(CC(O)=O)c1ccc(OCC)cc1)C)c1ccccc1
InChI:   InChI=1/C20H23NO5/c1-3-25-16-11-9-15(10-12-16)18(13-19(22)23)21-20(24)14(2)26-17-7-5-4-6-8-17/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)(H,22,23)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.95829  SlogP: 3.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494744  Sterimol/B1: 2.35712  Sterimol/B2: 3.3192  Sterimol/B3: 4.09755
  Sterimol/B4: 9.07955  Sterimol/L: 19.4882 
 
 Surface and Volume Properties
  Accessible surface: 660.655  Positive charged surface: 405.124  Negative charged surface: 255.531  Volume: 345.375
  Hydrophobic surface: 492.135  Hydrophilic surface: 168.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00538772
CHEMBLOCK-ZINC03624748