MMsINC Database Search


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MMsINC code: MMs00185305

Type: Neutral
Formula: C₁₇H₁₁BrO₄

SMILES:

Brc1cc2C=C(C(OCc3ccccc3)=O)C(Oc2cc1)=O

InChI:

InChI=1/C17H11BrO4/c18-13-6-7-15-12(8-13)9-14(17(20)22-15)16(19)21-10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8013 kcal/mol

Physical Properties
Molecular Weight: 359.175 g/mol	logS: -6.04705	SlogP: 3.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0431293	Sterimol/B1: 3.27154	Sterimol/B2: 3.60084	Sterimol/B3: 3.75179
Sterimol/B4: 5.33645	Sterimol/L: 18.0716

Surface and Volume Properties
Accessible surface: 556.016	Positive charged surface: 249.012	Negative charged surface: 307.004	Volume: 287.25
Hydrophobic surface: 457.124	Hydrophilic surface: 98.892

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.