MMsINC Database Search


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MMsINC code: MMs02393894

Type: Neutral
Formula: C₂₀H₁₃BrO₃

SMILES:

Brc1cc(C2(OC(=O)c3c2cccc3)c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H13BrO3/c21-14-10-11-18(22)17(12-14)20(13-6-2-1-3-7-13)16-9-5-4-8-15(16)19(23)24-20/h1-12,22H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.388 kcal/mol

Physical Properties
Molecular Weight: 381.225 g/mol	logS: -6.15325	SlogP: 4.9285	Reactive groups: 0

Topological Properties
Globularity: 0.343337	Sterimol/B1: 2.097	Sterimol/B2: 4.33314	Sterimol/B3: 4.99819
Sterimol/B4: 8.87851	Sterimol/L: 11.8639

Surface and Volume Properties
Accessible surface: 543.19	Positive charged surface: 237.097	Negative charged surface: 306.092	Volume: 313
Hydrophobic surface: 465.153	Hydrophilic surface: 78.037

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

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.