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MMsINC code: MMs00053275

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄

SMILES:

Cl\C(=C(/Cl)\C=N\c1ccc(Oc2ccc(OC)cc2)nc1)\C(O)=O

InChI:

InChI=1/C16H12Cl2N2O4/c1-23-11-3-5-12(6-4-11)24-14-7-2-10(8-20-14)19-9-13(17)15(18)16(21)22/h2-9H,1H3,(H,21,22)/b15-13+,19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6962 kcal/mol

Physical Properties
Molecular Weight: 367.188 g/mol	logS: -4.59125	SlogP: 4.5764	Reactive groups: 0

Topological Properties
Globularity: 0.0378397	Sterimol/B1: 2.39057	Sterimol/B2: 2.74866	Sterimol/B3: 4.38759
Sterimol/B4: 7.62225	Sterimol/L: 18.4462

Surface and Volume Properties
Accessible surface: 606.159	Positive charged surface: 332.114	Negative charged surface: 274.045	Volume: 307.875
Hydrophobic surface: 482.395	Hydrophilic surface: 123.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00053276
APOLLO-ZINC02555987