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PUBCHEM-ZINC05765314

 MMsINC code: MMs03378896
Type: Ionized
Formula: C13H22NO+
SMILES:   OC(C[NH2+]C(C)C)c1cc(ccc1C)C
InChI:   InChI=1/C13H21NO/c1-9(2)14-8-13(15)12-7-10(3)5-6-11(12)4/h5-7,9,13-15H,8H2,1-4H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.50071  SlogP: 1.40414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106654  Sterimol/B1: 2.15744  Sterimol/B2: 3.33996  Sterimol/B3: 4.16475
  Sterimol/B4: 7.63426  Sterimol/L: 13.3756 
 
 Surface and Volume Properties
  Accessible surface: 475.771  Positive charged surface: 333.451  Negative charged surface: 142.32  Volume: 236.625
  Hydrophobic surface: 383.113  Hydrophilic surface: 92.658
 
 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:


MMs03378895
PUBCHEM-ZINC05765314