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FDA-ZINC00000128

 MMsINC code: MMs01724733
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1
InChI:   InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.24917  SlogP: 1.69907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419904  Sterimol/B1: 2.29867  Sterimol/B2: 4.71277  Sterimol/B3: 4.9169
  Sterimol/B4: 5.08396  Sterimol/L: 17.4679 
 
 Surface and Volume Properties
  Accessible surface: 563.653  Positive charged surface: 383.23  Negative charged surface: 180.423  Volume: 294.25
  Hydrophobic surface: 379.186  Hydrophilic surface: 184.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01724734
FDA-ZINC00000128