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MMsINC code: MMs02271819

Type: Neutral
Formula: C₉H₅Cl₄NO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7269 kcal/mol

Physical Properties
Molecular Weight: 316.955 g/mol	logS: -4.43624	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0244685	Sterimol/B1: 2.47899	Sterimol/B2: 3.03799	Sterimol/B3: 4.59372
Sterimol/B4: 5.69772	Sterimol/L: 13.7492

Surface and Volume Properties
Accessible surface: 452.136	Positive charged surface: 133.062	Negative charged surface: 319.074	Volume: 224
Hydrophobic surface: 206.464	Hydrophilic surface: 245.672

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02271820
NCID-ZINC01624907