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PUBCHEM-ZINC02018495

 MMsINC code: MMs02854123
Type: Neutral
Formula: C13H14NO2+
SMILES:   O(C(=O)C)c1c2c(ccc1)c[n+](cc2)CC
InChI:   InChI=1/C13H14NO2/c1-3-14-8-7-12-11(9-14)5-4-6-13(12)16-10(2)15/h4-9H,3H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.55497  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490029  Sterimol/B1: 2.17606  Sterimol/B2: 3.46658  Sterimol/B3: 3.85523
  Sterimol/B4: 6.41572  Sterimol/L: 13.5488 
 
 Surface and Volume Properties
  Accessible surface: 440.143  Positive charged surface: 289.028  Negative charged surface: 142.776  Volume: 217.125
  Hydrophobic surface: 343.468  Hydrophilic surface: 96.675
 
 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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Ions/Tautomers related molecules: no related molecules available.