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MMsINC code: MMs02400351

Type: Neutral
Formula: C₁₀H₆Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1O\C(=C/C(O)=O)\C(O)=O

InChI:

InChI=1/C10H6Cl2O5/c11-5-1-2-7(6(12)3-5)17-8(10(15)16)4-9(13)14/h1-4H,(H,13,14)(H,15,16)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2617 kcal/mol

Physical Properties
Molecular Weight: 277.059 g/mol	logS: -3.37536	SlogP: 2.4253	Reactive groups: 0

Topological Properties
Globularity: 0.175948	Sterimol/B1: 2.47352	Sterimol/B2: 2.51031	Sterimol/B3: 4.99479
Sterimol/B4: 6.32645	Sterimol/L: 13.0788

Surface and Volume Properties
Accessible surface: 434.62	Positive charged surface: 171.356	Negative charged surface: 263.263	Volume: 208.75
Hydrophobic surface: 273.488	Hydrophilic surface: 161.132

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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Ions/Tautomers related molecules

MMs02400352
NCID-ZINC04748413