MMsINC Database Search


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MMsINC code: MMs02359143

Type: Neutral
Formula: C₁₅H₈Cl₅NO₃

SMILES:

Clc1c(C(=O)Nc2cc(Cl)c(cc2)C)c(C(O)=O)c(Cl)c(Cl)c1Cl

InChI:

InChI=1/C15H8Cl5NO3/c1-5-2-3-6(4-7(5)16)21-14(22)8-9(15(23)24)11(18)13(20)12(19)10(8)17/h2-4H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4166 kcal/mol

Physical Properties
Molecular Weight: 427.498 g/mol	logS: -7.15619	SlogP: 6.21252	Reactive groups: 0

Topological Properties
Globularity: 0.0555483	Sterimol/B1: 3.47273	Sterimol/B2: 3.63099	Sterimol/B3: 5.14044
Sterimol/B4: 5.2712	Sterimol/L: 16.3642

Surface and Volume Properties
Accessible surface: 584.125	Positive charged surface: 180.447	Negative charged surface: 403.678	Volume: 316.625
Hydrophobic surface: 477.537	Hydrophilic surface: 106.588

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02359144
NCID-ZINC01739808