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ENAMINE-ZINC03320824

 MMsINC code: MMs01370110
Type: Neutral
Formula: C17H14N2O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\OCc1ccc(cc1)C#N)C
InChI:   InChI=1/C17H14N2O3/c1-21-17(20)16-8-6-14(7-9-16)11-19-22-12-15-4-2-13(10-18)3-5-15/h2-9,11H,12H2,1H3/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -4.1191  SlogP: 3.16198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275465  Sterimol/B1: 2.54313  Sterimol/B2: 3.62954  Sterimol/B3: 3.62975
  Sterimol/B4: 5.60364  Sterimol/L: 21.1587 
 
 Surface and Volume Properties
  Accessible surface: 583.968  Positive charged surface: 363.066  Negative charged surface: 220.902  Volume: 287.75
  Hydrophobic surface: 425.184  Hydrophilic surface: 158.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.