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CHEMBLOCK-ZINC00104850

 MMsINC code: MMs00498058
Type: Neutral
Formula: C18H19NO5
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1ccc(OC)cc1)CC(O)=O
InChI:   InChI=1/C18H19NO5/c1-23-14-7-3-12(4-8-14)16(11-17(20)21)19-18(22)13-5-9-15(24-2)10-6-13/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -3.27743  SlogP: 2.7451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598221  Sterimol/B1: 2.14765  Sterimol/B2: 3.47133  Sterimol/B3: 3.76237
  Sterimol/B4: 9.16984  Sterimol/L: 16.2418 
 
 Surface and Volume Properties
  Accessible surface: 588.501  Positive charged surface: 388.796  Negative charged surface: 199.705  Volume: 310.625
  Hydrophobic surface: 451.634  Hydrophilic surface: 136.867
 
 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


MMs00498059
CHEMBLOCK-ZINC00104850