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PUBCHEM-ZINC01995739

 MMsINC code: MMs02838911
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])CCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C13H15NO2/c1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3,5,7,14H,4,6H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.63533  SlogP: 1.46721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669894  Sterimol/B1: 2.70829  Sterimol/B2: 3.32936  Sterimol/B3: 3.70259
  Sterimol/B4: 6.44668  Sterimol/L: 11.4892 
 
 Surface and Volume Properties
  Accessible surface: 445.905  Positive charged surface: 250.071  Negative charged surface: 191.336  Volume: 217.25
  Hydrophobic surface: 320.15  Hydrophilic surface: 125.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:


MMs02838910
PUBCHEM-ZINC01995739