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PUBCHEM-ZINC01999446

 MMsINC code: MMs02841853
Type: Ionized
Formula: C12H18NO2+
SMILES:   O(C(C([NH2+]C)C)c1ccccc1)C(=O)C
InChI:   InChI=1/C12H17NO2/c1-9(13-3)12(15-10(2)14)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/p+1/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.84373  SlogP: 0.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224212  Sterimol/B1: 2.25102  Sterimol/B2: 4.7783  Sterimol/B3: 5.09914
  Sterimol/B4: 5.12604  Sterimol/L: 11.5608 
 
 Surface and Volume Properties
  Accessible surface: 438.419  Positive charged surface: 303.455  Negative charged surface: 134.964  Volume: 224.25
  Hydrophobic surface: 356.201  Hydrophilic surface: 82.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02841852
PUBCHEM-ZINC01999446