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MMsINC code: MMs02289229

Type: Neutral
Formula: C₉H₈Br₂O₂

SMILES:

BrCc1ccc(cc1C(O)=O)CBr

InChI:

InChI=1/C9H8Br2O2/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3H,4-5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7994 kcal/mol

Physical Properties
Molecular Weight: 307.969 g/mol	logS: -3.48846	SlogP: 3.7074	Reactive groups: 1

Topological Properties
Globularity: 0.068337	Sterimol/B1: 2.9201	Sterimol/B2: 3.73828	Sterimol/B3: 3.78571
Sterimol/B4: 6.18938	Sterimol/L: 11.4183

Surface and Volume Properties
Accessible surface: 409.827	Positive charged surface: 168.015	Negative charged surface: 241.813	Volume: 206.5
Hydrophobic surface: 145.172	Hydrophilic surface: 264.655

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02289230
NCID-ZINC01649153