MMsINC Database Search


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MMsINC code: MMs02990143

Type: Neutral
Formula: C₁₃H₉BrClNO₂

SMILES:

Brc1cc(NC(=O)c2ccc(Cl)cc2)ccc1O

InChI:

InChI=1/C13H9BrClNO2/c14-11-7-10(5-6-12(11)17)16-13(18)8-1-3-9(15)4-2-8/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0698 kcal/mol

Physical Properties
Molecular Weight: 326.577 g/mol	logS: -4.8176	SlogP: 4.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0178606	Sterimol/B1: 2.13408	Sterimol/B2: 3.40899	Sterimol/B3: 3.6995
Sterimol/B4: 5.07082	Sterimol/L: 16.0283

Surface and Volume Properties
Accessible surface: 493.322	Positive charged surface: 188.835	Negative charged surface: 304.487	Volume: 248.25
Hydrophobic surface: 413.756	Hydrophilic surface: 79.566

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.