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MMsINC code: MMs01286393

Type: Tautomer
Formula: C₁₄H₁₁BrO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3477 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.26295	SlogP: 3.9927	Reactive groups: 0

Topological Properties
Globularity: 0.00521648	Sterimol/B1: 2.36813	Sterimol/B2: 2.38196	Sterimol/B3: 3.79226
Sterimol/B4: 6.78567	Sterimol/L: 13.8918

Surface and Volume Properties
Accessible surface: 474.056	Positive charged surface: 218.021	Negative charged surface: 256.035	Volume: 250.5
Hydrophobic surface: 388.664	Hydrophilic surface: 85.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01286392
ENAMINE-ZINC02725739