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IFLAB-ZINC01792319

 MMsINC code: MMs01986548
Type: Neutral
Formula: C11H16NO2+
SMILES:   OC(=O)CCCC[n+]1ccc(cc1)C
InChI:   InChI=1/C11H15NO2/c1-10-5-8-12(9-6-10)7-3-2-4-11(13)14/h5-6,8-9H,2-4,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -0.75158  SlogP: 1.80382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610677  Sterimol/B1: 2.25846  Sterimol/B2: 3.62006  Sterimol/B3: 3.62431
  Sterimol/B4: 3.92364  Sterimol/L: 15.5457 
 
 Surface and Volume Properties
  Accessible surface: 437.518  Positive charged surface: 313.876  Negative charged surface: 123.642  Volume: 203.5
  Hydrophobic surface: 303.652  Hydrophilic surface: 133.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01986549
IFLAB-ZINC01792319