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ASINEX-ZINC00042634

 MMsINC code: MMs00063055
Type: Neutral
Formula: C16H14N2O4
SMILES:   O1C2=C(C(C(C#N)=C1N)c1cc(O)c(O)cc1)C(=O)CCC2
InChI:   InChI=1/C16H14N2O4/c17-7-9-14(8-4-5-10(19)12(21)6-8)15-11(20)2-1-3-13(15)22-16(9)18/h4-6,14,19,21H,1-3,18H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -2.79289  SlogP: 1.91258  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232013  Sterimol/B1: 3.22594  Sterimol/B2: 4.83827  Sterimol/B3: 4.8698
  Sterimol/B4: 5.68048  Sterimol/L: 12.1363 
 
 Surface and Volume Properties
  Accessible surface: 498.295  Positive charged surface: 311.635  Negative charged surface: 186.66  Volume: 266.5
  Hydrophobic surface: 252.508  Hydrophilic surface: 245.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.