MMsINC Database Search


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MMsINC code: MMs02434970

Type: Neutral
Formula: C₉H₆Br₂O₃

SMILES:

Brc1c2OC(=O)CCc2cc(Br)c1O

InChI:

InChI=1/C9H6Br2O3/c10-5-3-4-1-2-6(12)14-9(4)7(11)8(5)13/h3,13H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0292 kcal/mol

Physical Properties
Molecular Weight: 321.952 g/mol	logS: -4.0274	SlogP: 2.76877	Reactive groups: 0

Topological Properties
Globularity: 0.0508211	Sterimol/B1: 2.50301	Sterimol/B2: 2.96844	Sterimol/B3: 3.12126
Sterimol/B4: 6.73435	Sterimol/L: 10.8267

Surface and Volume Properties
Accessible surface: 404.871	Positive charged surface: 148.754	Negative charged surface: 256.116	Volume: 201.5
Hydrophobic surface: 314.6	Hydrophilic surface: 90.271

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

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.