MMsINC Database Search


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MMsINC code: MMs00176414

Type: Neutral
Formula: C₁₃H₈Br₂ClNO₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2cc(Cl)ccc2)c1O

InChI:

InChI=1/C13H8Br2ClNO2/c14-7-4-10(12(18)11(15)5-7)13(19)17-9-3-1-2-8(16)6-9/h1-6,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8237 kcal/mol

Physical Properties
Molecular Weight: 405.473 g/mol	logS: -5.90799	SlogP: 4.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0165445	Sterimol/B1: 2.39138	Sterimol/B2: 3.26399	Sterimol/B3: 4.27257
Sterimol/B4: 5.83803	Sterimol/L: 14.6666

Surface and Volume Properties
Accessible surface: 527.754	Positive charged surface: 163.415	Negative charged surface: 364.34	Volume: 275
Hydrophobic surface: 462.306	Hydrophilic surface: 65.448

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.