MMsINC Database Search


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MMsINC code: MMs03943113

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

BrC1=CC(C(=O)\C=C\c2ccccc2OC)=C(O)C(=O)C=C1

InChI:

InChI=1/C17H13BrO4/c1-22-16-5-3-2-4-11(16)6-8-14(19)13-10-12(18)7-9-15(20)17(13)21/h2-10H,1H3,(H,20,21)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.128 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.08639	SlogP: 3.6162	Reactive groups: 1

Topological Properties
Globularity: 0.00329181	Sterimol/B1: 2.35748	Sterimol/B2: 2.39226	Sterimol/B3: 2.57496
Sterimol/B4: 7.82984	Sterimol/L: 15.4614

Surface and Volume Properties
Accessible surface: 553.15	Positive charged surface: 269.424	Negative charged surface: 283.726	Volume: 294.5
Hydrophobic surface: 443.246	Hydrophilic surface: 109.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.