MMsINC Database Search


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MMsINC code: MMs01084274

Type: Neutral
Formula: C₁₇H₁₀BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)ccc2Cl)c(O)c2c1cccc2

InChI:

InChI=1/C17H10BrCl2NO2/c18-13-8-12(16(22)11-4-2-1-3-10(11)13)17(23)21-15-7-9(19)5-6-14(15)20/h1-8,22H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8997 kcal/mol

Physical Properties
Molecular Weight: 411.082 g/mol	logS: -7.42977	SlogP: 5.867	Reactive groups: 0

Topological Properties
Globularity: 0.0119946	Sterimol/B1: 2.84252	Sterimol/B2: 2.94589	Sterimol/B3: 5.05201
Sterimol/B4: 5.53296	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 567.585	Positive charged surface: 193.161	Negative charged surface: 363.352	Volume: 310.125
Hydrophobic surface: 503.902	Hydrophilic surface: 63.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.