MMsINC Database Search


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MMsINC code: MMs03544852

Type: Neutral
Formula: C₈H₇Br₂ClO

SMILES:

BrC(Br)(Cl)COc1ccccc1

InChI:

InChI=1/C8H7Br2ClO/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1255 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.49952	SlogP: 4.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0498367	Sterimol/B1: 3.50994	Sterimol/B2: 3.562	Sterimol/B3: 3.72314
Sterimol/B4: 4.21454	Sterimol/L: 12.3611

Surface and Volume Properties
Accessible surface: 418.821	Positive charged surface: 119.821	Negative charged surface: 299	Volume: 204.375
Hydrophobic surface: 210.76	Hydrophilic surface: 208.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.