MMsINC Database Search


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MMsINC code: MMs02686741

Type: Ionized
Formula: C₁₅H₁₀BrO₄-

SMILES:

Brc1cc(ccc1OCc1ccc(cc1)C(=O)[O-])C=O

InChI:

InChI=1/C15H11BrO4/c16-13-7-11(8-17)3-6-14(13)20-9-10-1-4-12(5-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0331 kcal/mol

Physical Properties
Molecular Weight: 334.145 g/mol	logS: -4.52951	SlogP: 2.4705	Reactive groups: 1

Topological Properties
Globularity: 0.0602735	Sterimol/B1: 2.43871	Sterimol/B2: 3.22557	Sterimol/B3: 4.85593
Sterimol/B4: 5.51727	Sterimol/L: 16.8788

Surface and Volume Properties
Accessible surface: 524.736	Positive charged surface: 226.029	Negative charged surface: 298.708	Volume: 268.125
Hydrophobic surface: 367.175	Hydrophilic surface: 157.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02686740
PUBCHEM-ZINC00453560