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MMsINC code: MMs00726203

Type: Ionized
Formula: C₁₉H₁₄Cl₂NO₄-

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)[O-])\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C19H15Cl2NO4/c1-2-25-17-9-12(8-16(21)19(17)26-11-18(23)24)7-14(10-22)13-3-5-15(20)6-4-13/h3-9H,2,11H2,1H3,(H,23,24)/p-1/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2297 kcal/mol

Physical Properties
Molecular Weight: 391.23 g/mol	logS: -6.17196	SlogP: 3.58498	Reactive groups: 0

Topological Properties
Globularity: 0.173968	Sterimol/B1: 2.5679	Sterimol/B2: 4.37355	Sterimol/B3: 5.57178
Sterimol/B4: 8.5505	Sterimol/L: 14.5278

Surface and Volume Properties
Accessible surface: 633.778	Positive charged surface: 289.439	Negative charged surface: 344.339	Volume: 342
Hydrophobic surface: 438.085	Hydrophilic surface: 195.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00726202
CHEMBRIDGE-ZINC02846711