MMsINC Database Search


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MMsINC code: MMs02344308

Type: Neutral
Formula: C₁₀H₇Cl₅O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(Cl)(Cl)Cl)=O

InChI:

InChI=1/C10H7Cl5O3/c11-6-1-2-8(7(12)3-6)17-4-9(16)18-5-10(13,14)15/h1-3H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4477 kcal/mol

Physical Properties
Molecular Weight: 352.428 g/mol	logS: -5.71977	SlogP: 4.7055	Reactive groups: 1

Topological Properties
Globularity: 0.0214265	Sterimol/B1: 2.54429	Sterimol/B2: 3.51533	Sterimol/B3: 3.51684
Sterimol/B4: 6.4655	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 529.605	Positive charged surface: 142.976	Negative charged surface: 386.629	Volume: 256.5
Hydrophobic surface: 310.428	Hydrophilic surface: 219.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.