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PUBCHEM-ZINC06037118

 MMsINC code: MMs03507129
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)C(C)c1ccc(-n2nc3c(cccc3)c2)cc1
InChI:   InChI=1/C16H14N2O2/c1-11(16(19)20)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)17-18/h2-11H,1H3,(H,19,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.61811  SlogP: 3.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376636  Sterimol/B1: 2.33728  Sterimol/B2: 3.8543  Sterimol/B3: 4.11978
  Sterimol/B4: 4.99786  Sterimol/L: 16.292 
 
 Surface and Volume Properties
  Accessible surface: 499.677  Positive charged surface: 266.885  Negative charged surface: 227.187  Volume: 256.875
  Hydrophobic surface: 353.498  Hydrophilic surface: 146.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03507130
PUBCHEM-ZINC06037118