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MMsINC code: MMs02364249

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4702 kcal/mol

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

Topological Properties
Globularity: 0.142885	Sterimol/B1: 2.29615	Sterimol/B2: 2.72041	Sterimol/B3: 4.99396
Sterimol/B4: 5.32829	Sterimol/L: 12.1332

Surface and Volume Properties
Accessible surface: 404.991	Positive charged surface: 166.022	Negative charged surface: 238.969	Volume: 217.625
Hydrophobic surface: 197.436	Hydrophilic surface: 207.555

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

MMs02364250
NCID-ZINC01755194