MMsINC Database Search


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MMsINC code: MMs01534098

Type: Neutral
Formula: C₈H₇BrCl₂O

SMILES:

BrCCOc1cc(Cl)ccc1Cl

InChI:

InChI=1/C8H7BrCl2O/c9-3-4-12-8-5-6(10)1-2-7(8)11/h1-2,5H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8415 kcal/mol

Physical Properties
Molecular Weight: 269.953 g/mol	logS: -3.99737	SlogP: 3.7671	Reactive groups: 1

Topological Properties
Globularity: 0.0407331	Sterimol/B1: 2.52444	Sterimol/B2: 3.62896	Sterimol/B3: 4.71928
Sterimol/B4: 5.31066	Sterimol/L: 11.4714

Surface and Volume Properties
Accessible surface: 408.516	Positive charged surface: 144.061	Negative charged surface: 264.455	Volume: 192.625
Hydrophobic surface: 320.117	Hydrophilic surface: 88.399

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.