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CHEMDIV-ZINC04101463

 MMsINC code: MMs00926217
Type: Neutral
Formula: C19H21NO5
SMILES:   O(C)c1ccc(cc1)CC(CC(O)=O)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H21NO5/c1-24-16-7-3-13(4-8-16)11-14(12-18(21)22)19(23)20-15-5-9-17(25-2)10-6-15/h3-10,14H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.15134  SlogP: 2.97587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453715  Sterimol/B1: 2.48086  Sterimol/B2: 2.86143  Sterimol/B3: 3.89455
  Sterimol/B4: 6.78486  Sterimol/L: 20.2497 
 
 Surface and Volume Properties
  Accessible surface: 603.444  Positive charged surface: 410.283  Negative charged surface: 193.161  Volume: 326.625
  Hydrophobic surface: 481.73  Hydrophilic surface: 121.714
 
 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


MMs00926218
CHEMDIV-ZINC04101463