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CHEMBLOCK-ZINC03623798

 MMsINC code: MMs00538623
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1701 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: 0.0355141  Sterimol/B1: 3.28403  Sterimol/B2: 3.40769  Sterimol/B3: 4.77931
  Sterimol/B4: 6.49463  Sterimol/L: 19.8132 
 
 Surface and Volume Properties
  Accessible surface: 654.924  Positive charged surface: 402.332  Negative charged surface: 252.592  Volume: 345.25
  Hydrophobic surface: 478.393  Hydrophilic surface: 176.531
 
 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


MMs00538624
CHEMBLOCK-ZINC03623798