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MDPI-ZINC03848608

 MMsINC code: MMs02181886
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1ccc(cc1O)CC1c2c(C[NH2+]C1)c(O)c(OC)cc2
InChI:   InChI=1/C18H21NO4/c1-22-16-5-3-11(8-15(16)20)7-12-9-19-10-14-13(12)4-6-17(23-2)18(14)21/h3-6,8,12,19-21H,7,9-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.36565  SlogP: 1.78467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583412  Sterimol/B1: 2.42292  Sterimol/B2: 3.38472  Sterimol/B3: 4.99088
  Sterimol/B4: 5.45007  Sterimol/L: 18.5764 
 
 Surface and Volume Properties
  Accessible surface: 571.751  Positive charged surface: 449.996  Negative charged surface: 121.755  Volume: 308.5
  Hydrophobic surface: 435.808  Hydrophilic surface: 135.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02181885
MDPI-ZINC03848608