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MMsINC code: MMs01286392

Type: Neutral
Formula: C₁₄H₁₀BrO₃-

SMILES:

Brc1ccccc1COc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H11BrO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0227 kcal/mol

Physical Properties
Molecular Weight: 306.135 g/mol	logS: -4.5234	SlogP: 2.658	Reactive groups: 0

Topological Properties
Globularity: 0.029178	Sterimol/B1: 2.73693	Sterimol/B2: 3.19746	Sterimol/B3: 3.68199
Sterimol/B4: 6.4855	Sterimol/L: 14.1136

Surface and Volume Properties
Accessible surface: 463.004	Positive charged surface: 193.453	Negative charged surface: 269.551	Volume: 247.875
Hydrophobic surface: 382.852	Hydrophilic surface: 80.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs01286393
ENAMINE-ZINC02725739