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MAYBRIDGE-ZINC04368156

 MMsINC code: MMs02171719
Type: Ionized
Formula: C15H26NO+
SMILES:   OC(C(C[NH+](C)C)(C)C)(C)c1cc(ccc1)C
InChI:   InChI=1/C15H25NO/c1-12-8-7-9-13(10-12)15(4,17)14(2,3)11-16(5)6/h7-10,17H,11H2,1-6H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.43584  SlogP: 1.68472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265529  Sterimol/B1: 2.78753  Sterimol/B2: 3.83041  Sterimol/B3: 5.35545
  Sterimol/B4: 5.67137  Sterimol/L: 13.2903 
 
 Surface and Volume Properties
  Accessible surface: 482.835  Positive charged surface: 365.906  Negative charged surface: 116.929  Volume: 275.375
  Hydrophobic surface: 377.71  Hydrophilic surface: 105.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02171718
MAYBRIDGE-ZINC04368156