MMsINC Database Search


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MMsINC code: MMs01534256

Type: Neutral
Formula: C₈H₇Br₂ClO

SMILES:

Brc1cc(Cl)ccc1OCCBr

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4795 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.35347	SlogP: 3.8762	Reactive groups: 1

Topological Properties
Globularity: 0.039271	Sterimol/B1: 2.51665	Sterimol/B2: 2.54807	Sterimol/B3: 3.60446
Sterimol/B4: 6.61957	Sterimol/L: 12.6495

Surface and Volume Properties
Accessible surface: 418.03	Positive charged surface: 138.252	Negative charged surface: 279.778	Volume: 204.625
Hydrophobic surface: 332.086	Hydrophilic surface: 85.944

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.