MMsINC Database Search


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MMsINC code: MMs03161429

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₄

SMILES:

Clc1c(NC(=O)\C(=C/c2ccccc2OCC(OC)=O)\C#N)cccc1Cl

InChI:

InChI=1/C19H14Cl2N2O4/c1-26-17(24)11-27-16-8-3-2-5-12(16)9-13(10-22)19(25)23-15-7-4-6-14(20)18(15)21/h2-9H,11H2,1H3,(H,23,25)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.813 kcal/mol

Physical Properties
Molecular Weight: 405.237 g/mol	logS: -6.17478	SlogP: 4.09088	Reactive groups: 1

Topological Properties
Globularity: 0.134349	Sterimol/B1: 2.9467	Sterimol/B2: 4.25393	Sterimol/B3: 5.99579
Sterimol/B4: 7.26223	Sterimol/L: 19.0599

Surface and Volume Properties
Accessible surface: 653.521	Positive charged surface: 338.866	Negative charged surface: 314.655	Volume: 346.625
Hydrophobic surface: 522.819	Hydrophilic surface: 130.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.