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CHEMBRIDGE-ZINC01830991

 MMsINC code: MMs00698906
Type: Ionized
Formula: C16H24NO2+
SMILES:   O(CC[NH+](C(C)(C)C)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-16(2,3)17(4)12-13-19-15(18)11-10-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3/p+1/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -3.12756  SlogP: 1.5562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418414  Sterimol/B1: 2.41802  Sterimol/B2: 3.20792  Sterimol/B3: 4.76385
  Sterimol/B4: 5.86853  Sterimol/L: 17.2532 
 
 Surface and Volume Properties
  Accessible surface: 554.03  Positive charged surface: 371.685  Negative charged surface: 182.344  Volume: 290.5
  Hydrophobic surface: 444.802  Hydrophilic surface: 109.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00698905
CHEMBRIDGE-ZINC01830991