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PUBCHEM-ZINC03609743

 MMsINC code: MMs03021546
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)C(=O)NC
InChI:   InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-6-4-11(5-7-13)14(18)15-3/h4-7,10,12,16-17H,8-9H2,1-3H3,(H,15,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.80021  SlogP: 0.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264075  Sterimol/B1: 2.27557  Sterimol/B2: 2.78896  Sterimol/B3: 4.42463
  Sterimol/B4: 5.99105  Sterimol/L: 18.4204 
 
 Surface and Volume Properties
  Accessible surface: 550.393  Positive charged surface: 395.21  Negative charged surface: 155.183  Volume: 274
  Hydrophobic surface: 400.106  Hydrophilic surface: 150.287
 
 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


MMs03021547
PUBCHEM-ZINC03609743