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ENAMINE-ZINC03401404

 MMsINC code: MMs01420242
Type: Neutral
Formula: C16H26NO3+
SMILES:   O(CC(O)C[NH2+]C(CCC)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H25NO3/c1-4-5-12(2)17-10-15(19)11-20-16-8-6-14(7-9-16)13(3)18/h6-9,12,15,17,19H,4-5,10-11H2,1-3H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.65895  SlogP: 1.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318855  Sterimol/B1: 2.17876  Sterimol/B2: 2.72886  Sterimol/B3: 4.0629
  Sterimol/B4: 5.76867  Sterimol/L: 20.225 
 
 Surface and Volume Properties
  Accessible surface: 591.6  Positive charged surface: 416.417  Negative charged surface: 175.183  Volume: 302.25
  Hydrophobic surface: 460.535  Hydrophilic surface: 131.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01420243
ENAMINE-ZINC03401404