MMsINC Database Search


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MMsINC code: MMs02261228

Type: Ionized
Formula: C₁₄H₂Cl₆O₄-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2116 kcal/mol

Physical Properties
Molecular Weight: 446.884 g/mol	logS: -8.6767	SlogP: 4.001	Reactive groups: 0

Topological Properties
Globularity: 0.187982	Sterimol/B1: 2.70137	Sterimol/B2: 3.10873	Sterimol/B3: 5.38934
Sterimol/B4: 5.50425	Sterimol/L: 14.4502

Surface and Volume Properties
Accessible surface: 541.29	Positive charged surface: 59.0627	Negative charged surface: 482.227	Volume: 305.875
Hydrophobic surface: 388.234	Hydrophilic surface: 153.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02261227
NCID-ZINC01610407