MMsINC Database Search


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MMsINC code: MMs02256989

Type: Ionized
Formula: C₁₆H₁₁Cl₄O₄-

SMILES:

Clc1cc(Cl)ccc1OC(CCOc1ccc(Cl)cc1Cl)C(=O)[O-]

InChI:

InChI=1/C16H12Cl4O4/c17-9-1-3-13(11(19)7-9)23-6-5-15(16(21)22)24-14-4-2-10(18)8-12(14)20/h1-4,7-8,15H,5-6H2,(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.54 kcal/mol

Physical Properties
Molecular Weight: 409.072 g/mol	logS: -6.6752	SlogP: 4.2666	Reactive groups: 0

Topological Properties
Globularity: 0.0525154	Sterimol/B1: 2.60783	Sterimol/B2: 3.42214	Sterimol/B3: 4.937
Sterimol/B4: 7.47925	Sterimol/L: 16.5846

Surface and Volume Properties
Accessible surface: 609.639	Positive charged surface: 192.896	Negative charged surface: 416.743	Volume: 324.625
Hydrophobic surface: 529.386	Hydrophilic surface: 80.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02256988
NCID-ZINC01604549