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PUBCHEM-ZINC00875144

 MMsINC code: MMs02740721
Type: Neutral
Formula: C18H15NO2
SMILES:   OC(=O)c1cc(nc2c1ccc(C)c2C)-c1ccccc1
InChI:   InChI=1/C18H15NO2/c1-11-8-9-14-15(18(20)21)10-16(19-17(14)12(11)2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.97239  SlogP: 4.21684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824291  Sterimol/B1: 2.12145  Sterimol/B2: 2.51014  Sterimol/B3: 3.16731
  Sterimol/B4: 8.31933  Sterimol/L: 14.579 
 
 Surface and Volume Properties
  Accessible surface: 498.07  Positive charged surface: 268.708  Negative charged surface: 219.674  Volume: 271.125
  Hydrophobic surface: 393.394  Hydrophilic surface: 104.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02740722
PUBCHEM-ZINC00875144