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PUBCHEM-ZINC06071103

 MMsINC code: MMs03523936
Type: Ionized
Formula: C13H22NO+
SMILES:   OC(C([NH2+]C(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3/p+1/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.354  SlogP: 1.48422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180535  Sterimol/B1: 3.10868  Sterimol/B2: 3.38665  Sterimol/B3: 4.15506
  Sterimol/B4: 5.71507  Sterimol/L: 12.6132 
 
 Surface and Volume Properties
  Accessible surface: 471.76  Positive charged surface: 324.444  Negative charged surface: 147.317  Volume: 239.125
  Hydrophobic surface: 379.298  Hydrophilic surface: 92.462
 
 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:


MMs03523935
PUBCHEM-ZINC06071103