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FDA-ZINC00000817

 MMsINC code: MMs01724826
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC1CCC[NH2+]C1
InChI:   InChI=1/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -1.97708  SlogP: 0.168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629339  Sterimol/B1: 2.04619  Sterimol/B2: 3.1368  Sterimol/B3: 3.75541
  Sterimol/B4: 9.37169  Sterimol/L: 16.2254 
 
 Surface and Volume Properties
  Accessible surface: 564.199  Positive charged surface: 493.96  Negative charged surface: 70.2387  Volume: 292.25
  Hydrophobic surface: 458.411  Hydrophilic surface: 105.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724825
FDA-ZINC00000817