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MMsINC code: MMs02233928

Type: Ionized
Formula: C₁₀H₁₀BrO₃-

SMILES:

BrC(C(O)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C10H11BrO3/c1-6-2-4-7(5-3-6)9(12)8(11)10(13)14/h2-5,8-9,12H,1H3,(H,13,14)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6914 kcal/mol

Physical Properties
Molecular Weight: 258.091 g/mol	logS: -2.97964	SlogP: 1.05722	Reactive groups: 0

Topological Properties
Globularity: 0.0904138	Sterimol/B1: 3.49353	Sterimol/B2: 3.58057	Sterimol/B3: 3.8483
Sterimol/B4: 3.96851	Sterimol/L: 12.5703

Surface and Volume Properties
Accessible surface: 405.397	Positive charged surface: 176.796	Negative charged surface: 228.6	Volume: 201
Hydrophobic surface: 227.862	Hydrophilic surface: 177.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02233927
NCID-ZINC01574959