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ALFAAESAR-ZINC01576232

 MMsINC code: MMs00021332
Type: Neutral
Formula: C19H19NO5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C19H19NO5/c1-11(21)17(18(22)23)20-19(24)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17,21H,10H2,1H3,(H,20,24)(H,22,23)/t11-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -4.21315  SlogP: 2.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686816  Sterimol/B1: 2.35508  Sterimol/B2: 4.96987  Sterimol/B3: 5.76088
  Sterimol/B4: 6.36092  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 596.594  Positive charged surface: 353.174  Negative charged surface: 233.602  Volume: 319.625
  Hydrophobic surface: 405.279  Hydrophilic surface: 191.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00021333
ALFAAESAR-ZINC01576232