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MMsINC code: MMs03716190

Type: Ionized
Formula: C₁₇H₉Cl₂N₂O₃-

SMILES:

Clc1cccc(Cl)c1\C=C(\C(=O)Nc1cc(ccc1)C(=O)[O-])/C#N

InChI:

InChI=1/C17H10Cl2N2O3/c18-14-5-2-6-15(19)13(14)8-11(9-20)16(22)21-12-4-1-3-10(7-12)17(23)24/h1-8H,(H,21,22)(H,23,24)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5895 kcal/mol

Physical Properties
Molecular Weight: 360.176 g/mol	logS: -5.94608	SlogP: 2.90258	Reactive groups: 0

Topological Properties
Globularity: 0.129067	Sterimol/B1: 3.59083	Sterimol/B2: 5.59455	Sterimol/B3: 5.6158
Sterimol/B4: 5.66163	Sterimol/L: 13.5408

Surface and Volume Properties
Accessible surface: 562.885	Positive charged surface: 206.914	Negative charged surface: 355.97	Volume: 304.625
Hydrophobic surface: 383.816	Hydrophilic surface: 179.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03716189
PUBCHEM-ZINC06414605