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FDA-ZINC03201958

 MMsINC code: MMs01725840
Type: Neutral
Formula: C18H23NO3
SMILES:   O(CC(NC(C(O)c1ccc(O)cc1)C)C)c1ccccc1
InChI:   InChI=1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.06003  SlogP: 2.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131214  Sterimol/B1: 2.39457  Sterimol/B2: 4.89353  Sterimol/B3: 6.29027
  Sterimol/B4: 6.52258  Sterimol/L: 14.6124 
 
 Surface and Volume Properties
  Accessible surface: 554.8  Positive charged surface: 348.38  Negative charged surface: 206.421  Volume: 307.625
  Hydrophobic surface: 433.427  Hydrophilic surface: 121.373
 
 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


MMs01725841
FDA-ZINC03201958