MMsINC Database Search


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MMsINC code: MMs02757656

Type: Neutral
Formula: C₁₄H₁₁BrO₃

SMILES:

Brc1ccc(OC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C14H11BrO3/c1-17-13-5-3-2-4-12(13)14(16)18-11-8-6-10(15)7-9-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5689 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.63971	SlogP: 3.6769	Reactive groups: 0

Topological Properties
Globularity: 0.067476	Sterimol/B1: 2.50619	Sterimol/B2: 3.21902	Sterimol/B3: 3.90016
Sterimol/B4: 7.44633	Sterimol/L: 15.3619

Surface and Volume Properties
Accessible surface: 501.098	Positive charged surface: 257.981	Negative charged surface: 243.117	Volume: 249.125
Hydrophobic surface: 471.632	Hydrophilic surface: 29.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.