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CHEMBRIDGE-ZINC04850635

 MMsINC code: MMs00802934
Type: Ionized
Formula: C16H24NO+
SMILES:   OC(C([NH2+]CC#CC(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C16H23NO/c1-13(17-12-8-11-16(2,3)4)15(18)14-9-6-5-7-10-14/h5-7,9-10,13,15,17-18H,12H2,1-4H3/p+1/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.374 g/mol  logS: -4.02037  SlogP: 1.81691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715815  Sterimol/B1: 2.10995  Sterimol/B2: 3.06982  Sterimol/B3: 4.22378
  Sterimol/B4: 5.57955  Sterimol/L: 17.3866 
 
 Surface and Volume Properties
  Accessible surface: 552.131  Positive charged surface: 386.279  Negative charged surface: 165.852  Volume: 285.375
  Hydrophobic surface: 414.743  Hydrophilic surface: 137.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00802933
CHEMBRIDGE-ZINC04850635