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PUBCHEM-ZINC06030345

 MMsINC code: MMs03502837
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2966 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: 0.0376969  Sterimol/B1: 2.33894  Sterimol/B2: 3.85166  Sterimol/B3: 4.12353
  Sterimol/B4: 4.99796  Sterimol/L: 16.2898 
 
 Surface and Volume Properties
  Accessible surface: 499.283  Positive charged surface: 269.21  Negative charged surface: 224.136  Volume: 257
  Hydrophobic surface: 352.085  Hydrophilic surface: 147.198
 
 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


MMs03502838
PUBCHEM-ZINC06030345