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ASINEX-ZINC04487102

 MMsINC code: MMs00340675
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2C)C)C
InChI:   InChI=1/C13H13NO2/c1-7-4-8(2)12-10(5-7)11(13(15)16)6-9(3)14-12/h4-6H,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -3.15105  SlogP: 1.52356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030056  Sterimol/B1: 2.52593  Sterimol/B2: 2.65757  Sterimol/B3: 4.95441
  Sterimol/B4: 5.79793  Sterimol/L: 11.9997 
 
 Surface and Volume Properties
  Accessible surface: 425.464  Positive charged surface: 235.172  Negative charged surface: 185.53  Volume: 212
  Hydrophobic surface: 334.991  Hydrophilic surface: 90.473
 
 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:


MMs00340674
ASINEX-ZINC04487102