MMsINC Database Search


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MMsINC code: MMs02332613

Type: Ionized
Formula: C₁₆H₆Cl₄NO₂-

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(Cl)cc2Cl)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H7Cl4NO2/c17-8-4-9-10(16(22)23)6-14(21-15(9)13(20)5-8)7-1-2-11(18)12(19)3-7/h1-6H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3856 kcal/mol

Physical Properties
Molecular Weight: 386.041 g/mol	logS: -7.53561	SlogP: 4.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0236712	Sterimol/B1: 2.48511	Sterimol/B2: 3.75478	Sterimol/B3: 4.38242
Sterimol/B4: 6.90843	Sterimol/L: 16.6871

Surface and Volume Properties
Accessible surface: 550.413	Positive charged surface: 130.729	Negative charged surface: 410.104	Volume: 298.625
Hydrophobic surface: 453.028	Hydrophilic surface: 97.385

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

MMs02332612
NCID-ZINC01703585