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MMsINC code: MMs02364247

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)=62.4507 kcal/mol

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

Topological Properties
Globularity: 0.157115	Sterimol/B1: 2.34576	Sterimol/B2: 2.59387	Sterimol/B3: 5.02469
Sterimol/B4: 5.66363	Sterimol/L: 12.1445

Surface and Volume Properties
Accessible surface: 407.595	Positive charged surface: 167.771	Negative charged surface: 239.824	Volume: 218.75
Hydrophobic surface: 198.194	Hydrophilic surface: 209.401

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

MMs02364248
NCID-ZINC01755192