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MMsINC code: MMs01085159

Type: Ionized
Formula: C₉H₅Cl₃NO₃-

SMILES:

ClC(Cl)(Cl)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C9H6Cl3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-4H,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0894 kcal/mol

Physical Properties
Molecular Weight: 281.502 g/mol	logS: -4.22458	SlogP: 1.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0318184	Sterimol/B1: 3.51085	Sterimol/B2: 3.51257	Sterimol/B3: 3.59001
Sterimol/B4: 5.68775	Sterimol/L: 12.5298

Surface and Volume Properties
Accessible surface: 418.271	Positive charged surface: 109.967	Negative charged surface: 308.304	Volume: 210.375
Hydrophobic surface: 155.493	Hydrophilic surface: 262.778

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

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Parent related molecule:

MMs01085158
CHEMSTAR-ZINC03163568