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PUBCHEM-ZINC05764114

 MMsINC code: MMs03377525
Type: Ionized
Formula: C15H16NO+
SMILES:   O=Cc1ccccc1-c1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C15H15NO/c16-9-8-12-4-3-6-13(10-12)15-7-2-1-5-14(15)11-17/h1-7,10-11H,8-9,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.299 g/mol  logS: -3.51937  SlogP: 1.95047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113223  Sterimol/B1: 2.90139  Sterimol/B2: 3.47527  Sterimol/B3: 4.43036
  Sterimol/B4: 5.93976  Sterimol/L: 13.8292 
 
 Surface and Volume Properties
  Accessible surface: 471.46  Positive charged surface: 317.069  Negative charged surface: 154.11  Volume: 240.25
  Hydrophobic surface: 334.298  Hydrophilic surface: 137.162
 
 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:


MMs03377524
PUBCHEM-ZINC05764114