MMsINC Database Search


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MMsINC code: MMs02904022

Type: Neutral
Formula: C₉H₉BrO₃

SMILES:

Brc1ccccc1OC(C(O)=O)C

InChI:

InChI=1/C9H9BrO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8011 kcal/mol

Physical Properties
Molecular Weight: 245.072 g/mol	logS: -2.8487	SlogP: 2.301	Reactive groups: 0

Topological Properties
Globularity: 0.0868853	Sterimol/B1: 2.31329	Sterimol/B2: 2.9112	Sterimol/B3: 3.81622
Sterimol/B4: 6.23164	Sterimol/L: 11.8482

Surface and Volume Properties
Accessible surface: 391.09	Positive charged surface: 181.557	Negative charged surface: 209.533	Volume: 187.5
Hydrophobic surface: 275.706	Hydrophilic surface: 115.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02904023
PUBCHEM-ZINC02581482