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FDA-ZINC00014007

 MMsINC code: MMs01725015
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CC(=O)N
InChI:   InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.96767  SlogP: 0.45207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357232  Sterimol/B1: 2.39025  Sterimol/B2: 3.91013  Sterimol/B3: 3.97373
  Sterimol/B4: 4.24699  Sterimol/L: 18.5419 
 
 Surface and Volume Properties
  Accessible surface: 556.28  Positive charged surface: 391.943  Negative charged surface: 164.337  Volume: 270.125
  Hydrophobic surface: 346.358  Hydrophilic surface: 209.922
 
 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


MMs01725016
FDA-ZINC00014007