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FDA-ZINC03830970

 MMsINC code: MMs01726884
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)=91.5593 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: 0.0908021  Sterimol/B1: 2.33573  Sterimol/B2: 2.85172  Sterimol/B3: 4.42368
  Sterimol/B4: 8.45968  Sterimol/L: 15.3991 
 
 Surface and Volume Properties
  Accessible surface: 582.973  Positive charged surface: 354.6  Negative charged surface: 228.373  Volume: 309.5
  Hydrophobic surface: 449.866  Hydrophilic surface: 133.107
 
 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


MMs01726885
FDA-ZINC03830970