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MMsINC code: MMs02344748

Type: Neutral
Formula: C₁₀H₆Cl₄O₃

SMILES:

Clc1c(C(=O)CC)c(C(O)=O)c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C10H6Cl4O3/c1-2-3(15)4-5(10(16)17)7(12)9(14)8(13)6(4)11/h2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8159 kcal/mol

Physical Properties
Molecular Weight: 315.967 g/mol	logS: -4.80548	SlogP: 4.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0454175	Sterimol/B1: 2.72252	Sterimol/B2: 3.01117	Sterimol/B3: 5.1618
Sterimol/B4: 5.73302	Sterimol/L: 12.4902

Surface and Volume Properties
Accessible surface: 442.694	Positive charged surface: 157.264	Negative charged surface: 285.431	Volume: 225.5
Hydrophobic surface: 321.03	Hydrophilic surface: 121.664

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02344749
NCID-ZINC01719612