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FDA-ZINC01530570

 MMsINC code: MMs01725464
Type: Ionized
Formula: C18H32NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)COCCOC(C)C
InChI:   InChI=1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.457 g/mol  logS: -2.54295  SlogP: 1.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215727  Sterimol/B1: 3.17349  Sterimol/B2: 3.60061  Sterimol/B3: 4.71061
  Sterimol/B4: 6.74972  Sterimol/L: 20.9776 
 
 Surface and Volume Properties
  Accessible surface: 696.144  Positive charged surface: 532.792  Negative charged surface: 163.352  Volume: 350.75
  Hydrophobic surface: 548.152  Hydrophilic surface: 147.992
 
 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:


MMs01725463
FDA-ZINC01530570