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PUBCHEM-ZINC02013454

 MMsINC code: MMs02850572
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH2+]C)C)(CC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-12(14,10(2)13-3)11-8-6-5-7-9-11/h5-10,13-14H,4H2,1-3H3/p+1/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.75464  SlogP: 1.1774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192257  Sterimol/B1: 2.40297  Sterimol/B2: 3.3036  Sterimol/B3: 3.71621
  Sterimol/B4: 6.89334  Sterimol/L: 12.5282 
 
 Surface and Volume Properties
  Accessible surface: 419.034  Positive charged surface: 310.625  Negative charged surface: 108.408  Volume: 222
  Hydrophobic surface: 322.509  Hydrophilic surface: 96.525
 
 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:


MMs02850571
PUBCHEM-ZINC02013454