MMsINC Database Search


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MMsINC code: MMs02264334

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

BrC(C(O)c1ccccc1)C(O)=O

InChI:

InChI=1/C9H9BrO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7666 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.24527	SlogP: 2.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0874048	Sterimol/B1: 3.37137	Sterimol/B2: 3.55861	Sterimol/B3: 3.58373
Sterimol/B4: 4.24432	Sterimol/L: 12.0565

Surface and Volume Properties
Accessible surface: 382.413	Positive charged surface: 164.459	Negative charged surface: 217.954	Volume: 184.875
Hydrophobic surface: 188.264	Hydrophilic surface: 194.149

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

MMs02264335
NCID-ZINC01614501