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MMsINC code: MMs02364245

Type: Neutral
Formula: C₁₀H₁₀Br₂O₂

SMILES:

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

InChI:

InChI=1/C10H10Br2O2/c1-10(12,9(13)14)8(11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,13,14)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8571 kcal/mol

Physical Properties
Molecular Weight: 321.996 g/mol	logS: -3.86855	SlogP: 3.8762	Reactive groups: 1

Topological Properties
Globularity: 0.12937	Sterimol/B1: 2.33335	Sterimol/B2: 3.33539	Sterimol/B3: 5.16338
Sterimol/B4: 5.21468	Sterimol/L: 12.0986

Surface and Volume Properties
Accessible surface: 402.621	Positive charged surface: 164.644	Negative charged surface: 237.977	Volume: 219.875
Hydrophobic surface: 188.323	Hydrophilic surface: 214.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02364246
NCID-ZINC01755191