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PUBCHEM-ZINC03757232

 MMsINC code: MMs03071775
Type: Ionized
Formula: C14H14NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)C(C)C)C
InChI:   InChI=1/C14H15NO2/c1-8(2)10-4-5-13-11(7-10)12(14(16)17)6-9(3)15-13/h4-8H,1-3H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.271 g/mol  logS: -4.02102  SlogP: 2.03012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06931  Sterimol/B1: 3.2648  Sterimol/B2: 3.61855  Sterimol/B3: 3.67866
  Sterimol/B4: 6.4385  Sterimol/L: 13.108 
 
 Surface and Volume Properties
  Accessible surface: 452.786  Positive charged surface: 258.398  Negative charged surface: 189.218  Volume: 229.875
  Hydrophobic surface: 317.294  Hydrophilic surface: 135.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03071774
PUBCHEM-ZINC03757232