MMsINC Database Search


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MMsINC code: MMs02236220

Type: Neutral
Formula: C₉H₈BrClO

SMILES:

Brc1cc(Cl)ccc1OCC=C

InChI:

InChI=1/C9H8BrClO/c1-2-5-12-9-4-3-7(11)6-8(9)10/h2-4,6H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1867 kcal/mol

Physical Properties
Molecular Weight: 247.519 g/mol	logS: -3.75617	SlogP: 3.6673	Reactive groups: 0

Topological Properties
Globularity: 0.0274118	Sterimol/B1: 2.10677	Sterimol/B2: 3.05434	Sterimol/B3: 3.71582
Sterimol/B4: 5.50489	Sterimol/L: 13.4577

Surface and Volume Properties
Accessible surface: 407.61	Positive charged surface: 150.026	Negative charged surface: 257.584	Volume: 188.75
Hydrophobic surface: 346.321	Hydrophilic surface: 61.289

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.