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PUBCHEM-ZINC05763210

 MMsINC code: MMs03376474
Type: Ionized
Formula: C14H16NO+
SMILES:   OCc1cc(ccc1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C14H15NO/c15-9-11-4-6-13(7-5-11)14-3-1-2-12(8-14)10-16/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)=41.502 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: 0.0449782  Sterimol/B1: 2.33259  Sterimol/B2: 2.48507  Sterimol/B3: 3.61714
  Sterimol/B4: 6.59741  Sterimol/L: 14.451 
 
 Surface and Volume Properties
  Accessible surface: 464.366  Positive charged surface: 322.572  Negative charged surface: 135.294  Volume: 228.375
  Hydrophobic surface: 327.315  Hydrophilic surface: 137.051
 
 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:


MMs03376473
PUBCHEM-ZINC05763210