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IBS-ZINC02351374

 MMsINC code: MMs01840489
Type: Ionized
Formula: C15H15NO2
SMILES:   O=C([O-])c1cc(-[n+]2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C15H15NO2/c1-10-7-11(2)16(12(3)8-10)14-6-4-5-13(9-14)15(17)18/h4-9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.15077  SlogP: 1.25206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153909  Sterimol/B1: 4.27736  Sterimol/B2: 4.29122  Sterimol/B3: 4.48358
  Sterimol/B4: 4.8944  Sterimol/L: 13.7899 
 
 Surface and Volume Properties
  Accessible surface: 464.333  Positive charged surface: 261.514  Negative charged surface: 202.819  Volume: 245.75
  Hydrophobic surface: 369.176  Hydrophilic surface: 95.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01840488
IBS-ZINC02351374