MMsINC Database Search


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MMsINC code: MMs02261227

Type: Neutral
Formula: C₁₄H₄Cl₆O₄

SMILES:

Clc1c(-c2c(Cl)c(C(O)=O)c(Cl)cc2Cl)c(Cl)cc(Cl)c1C(O)=O

InChI:

InChI=1/C14H4Cl6O4/c15-3-1-5(17)9(13(21)22)11(19)7(3)8-4(16)2-6(18)10(12(8)20)14(23)24/h1-2H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3148 kcal/mol

Physical Properties
Molecular Weight: 448.9 g/mol	logS: -8.1558	SlogP: 6.6704	Reactive groups: 0

Topological Properties
Globularity: 0.180239	Sterimol/B1: 2.59852	Sterimol/B2: 3.46755	Sterimol/B3: 5.48896
Sterimol/B4: 5.6446	Sterimol/L: 14.2206

Surface and Volume Properties
Accessible surface: 554.333	Positive charged surface: 118.358	Negative charged surface: 435.975	Volume: 309.125
Hydrophobic surface: 388.28	Hydrophilic surface: 166.053

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02261228
NCID-ZINC01610407