MMsINC Database Search


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MMsINC code: MMs02864178

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

BrC(C(Oc1ccccc1)=O)C

InChI:

InChI=1/C9H9BrO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6649 kcal/mol

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -3.15178	SlogP: 2.7953	Reactive groups: 0

Topological Properties
Globularity: 0.0449431	Sterimol/B1: 2.64885	Sterimol/B2: 3.05217	Sterimol/B3: 3.21131
Sterimol/B4: 4.97352	Sterimol/L: 12.2278

Surface and Volume Properties
Accessible surface: 393.631	Positive charged surface: 177.812	Negative charged surface: 215.819	Volume: 180.125
Hydrophobic surface: 259.726	Hydrophilic surface: 133.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.