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CHEMBLOCK-ZINC03624753

 MMsINC code: MMs00538777
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3025 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: 0.0493671  Sterimol/B1: 2.32207  Sterimol/B2: 3.33099  Sterimol/B3: 3.87259
  Sterimol/B4: 9.28243  Sterimol/L: 19.426 
 
 Surface and Volume Properties
  Accessible surface: 658.032  Positive charged surface: 405.061  Negative charged surface: 252.971  Volume: 345.625
  Hydrophobic surface: 486.656  Hydrophilic surface: 171.376
 
 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


MMs00538778
CHEMBLOCK-ZINC03624753