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ENAMINE-ZINC03173490

 MMsINC code: MMs01295011
Type: Ionized
Formula: C16H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H27NO2/c1-12(2)13-6-8-15(9-7-13)19-11-14(18)10-17-16(3,4)5/h6-9,12,14,17-18H,10-11H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.405 g/mol  logS: -3.46126  SlogP: 1.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453099  Sterimol/B1: 2.41287  Sterimol/B2: 2.77263  Sterimol/B3: 4.87462
  Sterimol/B4: 5.04851  Sterimol/L: 18.2147 
 
 Surface and Volume Properties
  Accessible surface: 578.238  Positive charged surface: 423.94  Negative charged surface: 154.298  Volume: 302.5
  Hydrophobic surface: 440.237  Hydrophilic surface: 138.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01295010
ENAMINE-ZINC03173490