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PUBCHEM-ZINC03636527

 MMsINC code: MMs03030028
Type: Ionized
Formula: C10H14NO+
SMILES:   O(C)c1ccc(cc1)C1C[NH2+]C1
InChI:   InChI=1/C10H13NO/c1-12-10-4-2-8(3-5-10)9-6-11-7-9/h2-5,9,11H,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.228 g/mol  logS: -1.23624  SlogP: 0.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629776  Sterimol/B1: 2.55714  Sterimol/B2: 3.37197  Sterimol/B3: 3.37232
  Sterimol/B4: 4.75981  Sterimol/L: 12.995 
 
 Surface and Volume Properties
  Accessible surface: 386.284  Positive charged surface: 232.666  Negative charged surface: 69.8626  Volume: 180.125
  Hydrophobic surface: 304.243  Hydrophilic surface: 82.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03030027
PUBCHEM-ZINC03636527