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FDA-ZINC03830971

 MMsINC code: MMs01726887
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(CC([NH2+]C(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/p+1/t13-,14+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.03564  SlogP: 1.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259894  Sterimol/B1: 2.18983  Sterimol/B2: 2.771  Sterimol/B3: 5.95202
  Sterimol/B4: 6.97523  Sterimol/L: 12.4099 
 
 Surface and Volume Properties
  Accessible surface: 522.341  Positive charged surface: 354.45  Negative charged surface: 167.891  Volume: 316.75
  Hydrophobic surface: 407.353  Hydrophilic surface: 114.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01726886
FDA-ZINC03830971