MMsINC Database Search


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MMsINC code: MMs02218319

Type: Neutral
Formula: C₁₀H₇BrO₃

SMILES:

BrCC1=CC(Oc2c1ccc(O)c2)=O

InChI:

InChI=1/C10H7BrO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4388 kcal/mol

Physical Properties
Molecular Weight: 255.067 g/mol	logS: -3.51217	SlogP: 2.0895	Reactive groups: 1

Topological Properties
Globularity: 0.0181617	Sterimol/B1: 2.24068	Sterimol/B2: 2.50849	Sterimol/B3: 2.52324
Sterimol/B4: 6.23717	Sterimol/L: 12.1921

Surface and Volume Properties
Accessible surface: 386.792	Positive charged surface: 165.388	Negative charged surface: 221.404	Volume: 187.375
Hydrophobic surface: 176.894	Hydrophilic surface: 209.898

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.