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MMsINC code: MMs02271820

Type: Ionized
Formula: C₉H₄Cl₄NO₃-

SMILES:

Clc1c(cc(Cl)cc1NC(=O)C(Cl)Cl)C(=O)[O-]

InChI:

InChI=1/C9H5Cl4NO3/c10-3-1-4(9(16)17)6(11)5(2-3)14-8(15)7(12)13/h1-2,7H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6054 kcal/mol

Physical Properties
Molecular Weight: 315.947 g/mol	logS: -4.69669	SlogP: 2.519	Reactive groups: 0

Topological Properties
Globularity: 0.0361251	Sterimol/B1: 3.48255	Sterimol/B2: 3.5113	Sterimol/B3: 4.66783
Sterimol/B4: 5.49507	Sterimol/L: 12.9982

Surface and Volume Properties
Accessible surface: 454.573	Positive charged surface: 78.6911	Negative charged surface: 375.882	Volume: 224.625
Hydrophobic surface: 209.192	Hydrophilic surface: 245.381

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

search links for this molecule:

Parent related molecule:

MMs02271819
NCID-ZINC01624907