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PUBCHEM-ZINC00136112

 MMsINC code: MMs02635038
Type: Neutral
Formula: C19H23NO5
SMILES:   O(C(=O)C1CC=CCC1C(=O)Nc1ccccc1C(O)=O)C(CC)C
InChI:   InChI=1/C19H23NO5/c1-3-12(2)25-19(24)14-9-5-4-8-13(14)17(21)20-16-11-7-6-10-15(16)18(22)23/h4-7,10-14H,3,8-9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -2.75219  SlogP: 3.2474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787708  Sterimol/B1: 2.1681  Sterimol/B2: 3.36577  Sterimol/B3: 5.72908
  Sterimol/B4: 8.84472  Sterimol/L: 15.1196 
 
 Surface and Volume Properties
  Accessible surface: 603.715  Positive charged surface: 396.258  Negative charged surface: 207.457  Volume: 330.75
  Hydrophobic surface: 420.159  Hydrophilic surface: 183.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02635039
PUBCHEM-ZINC00136112