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MMsINC code: MMs02865360

Type: Ionized
Formula: C₁₇H₉Cl₂N₂O₄-

SMILES:

Clc1ccc(NC2=C(c3cc(Cl)ccc3)C(=O)NC2=O)cc1C(=O)[O-]

InChI:

InChI=1/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9912 kcal/mol

Physical Properties
Molecular Weight: 376.175 g/mol	logS: -5.93735	SlogP: 1.8365	Reactive groups: 1

Topological Properties
Globularity: 0.091482	Sterimol/B1: 3.53659	Sterimol/B2: 3.94035	Sterimol/B3: 5.13069
Sterimol/B4: 7.0053	Sterimol/L: 15.2244

Surface and Volume Properties
Accessible surface: 564.223	Positive charged surface: 211.077	Negative charged surface: 353.146	Volume: 304
Hydrophobic surface: 357.857	Hydrophilic surface: 206.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02865359
PUBCHEM-ZINC02047365