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MMsINC code: MMs02233933

Type: Neutral
Formula: C₁₀H₁₁BrO₃

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)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5213 kcal/mol

Physical Properties
Molecular Weight: 259.099 g/mol	logS: -2.71919	SlogP: 2.39192	Reactive groups: 0

Topological Properties
Globularity: 0.0695537	Sterimol/B1: 3.352	Sterimol/B2: 3.50607	Sterimol/B3: 3.61863
Sterimol/B4: 4.21301	Sterimol/L: 12.9683

Surface and Volume Properties
Accessible surface: 410.183	Positive charged surface: 189.014	Negative charged surface: 221.169	Volume: 201.5
Hydrophobic surface: 216.175	Hydrophilic surface: 194.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02233934
NCID-ZINC01574962