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CHEMBLOCK-ZINC03623795

 MMsINC code: MMs00538621
Type: Neutral
Formula: C20H23NO5
SMILES:   O(C(C)C)c1ccc(cc1)C(NC(=O)COc1ccccc1)CC(O)=O
InChI:   InChI=1/C20H23NO5/c1-14(2)26-17-10-8-15(9-11-17)18(12-20(23)24)21-19(22)13-25-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7912 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: 0.0465757  Sterimol/B1: 2.23249  Sterimol/B2: 2.50857  Sterimol/B3: 5.23731
  Sterimol/B4: 8.85397  Sterimol/L: 19.9758 
 
 Surface and Volume Properties
  Accessible surface: 658.562  Positive charged surface: 407.654  Negative charged surface: 250.908  Volume: 347
  Hydrophobic surface: 483.085  Hydrophilic surface: 175.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00538622
CHEMBLOCK-ZINC03623795