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PUBCHEM-ZINC05763420

 MMsINC code: MMs03376767
Type: Ionized
Formula: C14H16NO+
SMILES:   OCc1ccc(cc1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C14H15NO/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,16H,9-10,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.288 g/mol  logS: -3.22281  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413  Sterimol/B1: 2.097  Sterimol/B2: 2.67881  Sterimol/B3: 3.94945
  Sterimol/B4: 4.43781  Sterimol/L: 15.8179 
 
 Surface and Volume Properties
  Accessible surface: 466.503  Positive charged surface: 324.235  Negative charged surface: 137.686  Volume: 229.5
  Hydrophobic surface: 329.573  Hydrophilic surface: 136.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03376766
PUBCHEM-ZINC05763420