MMsINC Database Search


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MMsINC code: MMs00015008

Type: Neutral
Formula: C₈H₈BrClO

SMILES:

BrCCOc1cc(Cl)ccc1

InChI:

InChI=1/C8H8BrClO/c9-4-5-11-8-3-1-2-7(10)6-8/h1-3,6H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7602 kcal/mol

Physical Properties
Molecular Weight: 235.508 g/mol	logS: -3.26308	SlogP: 3.1137	Reactive groups: 1

Topological Properties
Globularity: 0.0405615	Sterimol/B1: 2.46047	Sterimol/B2: 2.80976	Sterimol/B3: 3.69003
Sterimol/B4: 6.03448	Sterimol/L: 11.4706

Surface and Volume Properties
Accessible surface: 390.467	Positive charged surface: 160.111	Negative charged surface: 230.356	Volume: 178.75
Hydrophobic surface: 296.17	Hydrophilic surface: 94.297

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.