MMsINC Database Search


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MMsINC code: MMs00591931

Type: Neutral
Formula: C₁₅H₁₃BrO₄

SMILES:

Brc1ccc(OC(=O)COc2ccccc2OC)cc1

InChI:

InChI=1/C15H13BrO4/c1-18-13-4-2-3-5-14(13)19-10-15(17)20-12-8-6-11(16)7-9-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7569 kcal/mol

Physical Properties
Molecular Weight: 337.169 g/mol	logS: -4.71653	SlogP: 3.4421	Reactive groups: 0

Topological Properties
Globularity: 0.0435427	Sterimol/B1: 2.50207	Sterimol/B2: 3.31701	Sterimol/B3: 3.86579
Sterimol/B4: 7.45876	Sterimol/L: 17.4331

Surface and Volume Properties
Accessible surface: 555.804	Positive charged surface: 297.182	Negative charged surface: 258.622	Volume: 275.5
Hydrophobic surface: 501.345	Hydrophilic surface: 54.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.