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FDA-ZINC03812876

 MMsINC code: MMs01725928
Type: Ionized
Formula: C17H26NO3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2c(ccc1)C(=O)CCC2
InChI:   InChI=1/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.399 g/mol  logS: -2.52937  SlogP: 1.30717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402115  Sterimol/B1: 2.32718  Sterimol/B2: 4.76911  Sterimol/B3: 4.91189
  Sterimol/B4: 5.31349  Sterimol/L: 17.2181 
 
 Surface and Volume Properties
  Accessible surface: 570.394  Positive charged surface: 408.604  Negative charged surface: 161.79  Volume: 305
  Hydrophobic surface: 437.131  Hydrophilic surface: 133.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01725927
FDA-ZINC03812876