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MMsINC code: MMs02313626

Type: Ionized
Formula: C₉H₅Cl₄O₃-

SMILES:

ClC(C(Cl)(Cl)Cl)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C9H6Cl4O3/c10-7(9(11,12)13)4-1-2-6(14)5(3-4)8(15)16/h1-3,7,14H,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6249 kcal/mol

Physical Properties
Molecular Weight: 302.948 g/mol	logS: -4.39938	SlogP: 2.9212	Reactive groups: 0

Topological Properties
Globularity: 0.092997	Sterimol/B1: 2.90944	Sterimol/B2: 3.82697	Sterimol/B3: 4.28369
Sterimol/B4: 6.00513	Sterimol/L: 12.436

Surface and Volume Properties
Accessible surface: 426.127	Positive charged surface: 96.0424	Negative charged surface: 330.085	Volume: 216.375
Hydrophobic surface: 103.288	Hydrophilic surface: 322.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02313625
NCID-ZINC01679026