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MMsINC code: MMs02686740

Type: Neutral
Formula: C₁₅H₁₁BrO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6585 kcal/mol

Physical Properties
Molecular Weight: 335.153 g/mol	logS: -4.26906	SlogP: 3.8052	Reactive groups: 1

Topological Properties
Globularity: 0.0559541	Sterimol/B1: 2.49676	Sterimol/B2: 3.00174	Sterimol/B3: 4.823
Sterimol/B4: 5.80332	Sterimol/L: 17.3134

Surface and Volume Properties
Accessible surface: 520.129	Positive charged surface: 248.228	Negative charged surface: 271.901	Volume: 268.125
Hydrophobic surface: 358.998	Hydrophilic surface: 161.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02686741
PUBCHEM-ZINC00453560