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MMsINC code: MMs00480234

Type: Ionized
Formula: C₁₀H₅Cl₂O₄-

SMILES:

Clc1cc(Cl)ccc1C(=O)\C=C(\O)/C(=O)[O-]

InChI:

InChI=1/C10H6Cl2O4/c11-5-1-2-6(7(12)3-5)8(13)4-9(14)10(15)16/h1-4,14H,(H,15,16)/p-1/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.034 kcal/mol

Physical Properties
Molecular Weight: 260.052 g/mol	logS: -3.59456	SlogP: 1.3679	Reactive groups: 1

Topological Properties
Globularity: 0.207257	Sterimol/B1: 2.35079	Sterimol/B2: 2.51084	Sterimol/B3: 4.58403
Sterimol/B4: 5.92231	Sterimol/L: 11.8941

Surface and Volume Properties
Accessible surface: 400.805	Positive charged surface: 121.506	Negative charged surface: 279.299	Volume: 201
Hydrophobic surface: 261.373	Hydrophilic surface: 139.432

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:

MMs00480231
AURORAFEINCHEMIE-ZINC06732199