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MMsINC code: MMs02233927

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7085 kcal/mol

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

Topological Properties
Globularity: 0.0709615	Sterimol/B1: 3.49855	Sterimol/B2: 3.58271	Sterimol/B3: 3.68143
Sterimol/B4: 3.94433	Sterimol/L: 13.0404

Surface and Volume Properties
Accessible surface: 407.826	Positive charged surface: 190.053	Negative charged surface: 217.773	Volume: 202.875
Hydrophobic surface: 216.611	Hydrophilic surface: 191.215

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

MMs02233928
NCID-ZINC01574959