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MMsINC code: MMs00480233

Type: Tautomer
Formula: C₁₀H₆Cl₂O₄

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)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.691 kcal/mol

Physical Properties
Molecular Weight: 261.06 g/mol	logS: -3.33411	SlogP: 2.7026	Reactive groups: 1

Topological Properties
Globularity: 0.00860854	Sterimol/B1: 2.27343	Sterimol/B2: 2.46283	Sterimol/B3: 2.83294
Sterimol/B4: 6.14524	Sterimol/L: 13.6401

Surface and Volume Properties
Accessible surface: 416.913	Positive charged surface: 158.432	Negative charged surface: 258.481	Volume: 200.375
Hydrophobic surface: 271.193	Hydrophilic surface: 145.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00480231
AURORAFEINCHEMIE-ZINC06732199