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KEYORGANICS-ZINC04002693

 MMsINC code: MMs02115364
Type: Neutral
Formula: C15H14N2O3
SMILES:   O(C(C)C=1NC(=O)C(=CC=1)C#N)c1ccc(OC)cc1
InChI:   InChI=1/C15H14N2O3/c1-10(14-8-3-11(9-16)15(18)17-14)20-13-6-4-12(19-2)5-7-13/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.59841  SlogP: 1.92618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734287  Sterimol/B1: 2.32106  Sterimol/B2: 2.36689  Sterimol/B3: 5.24641
  Sterimol/B4: 5.37665  Sterimol/L: 17.8285 
 
 Surface and Volume Properties
  Accessible surface: 505.446  Positive charged surface: 303.385  Negative charged surface: 202.061  Volume: 256.375
  Hydrophobic surface: 335.756  Hydrophilic surface: 169.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.