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PUBCHEM-ZINC06071932

 MMsINC code: MMs03524798
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C(CC[NH3+])c1ccccc1)c1ccccc1C
InChI:   InChI=1/C16H19NO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12,17H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.23237  SlogP: 2.84262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238508  Sterimol/B1: 2.71269  Sterimol/B2: 5.17396  Sterimol/B3: 5.50933
  Sterimol/B4: 5.67271  Sterimol/L: 12.0786 
 
 Surface and Volume Properties
  Accessible surface: 509.46  Positive charged surface: 339.003  Negative charged surface: 170.457  Volume: 266.625
  Hydrophobic surface: 429.768  Hydrophilic surface: 79.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03524797
PUBCHEM-ZINC06071932