MMsINC Database Search


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MMsINC code: MMs00283497

Type: Neutral
Formula: C₁₈H₁₃Br₂O+

SMILES:

Brc1ccc(cc1)-c1cc([o+]c(c1)C)-c1ccc(Br)cc1

InChI:

InChI=1/C18H13Br2O/c1-12-10-15(13-2-6-16(19)7-3-13)11-18(21-12)14-4-8-17(20)9-5-14/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0966 kcal/mol

Physical Properties
Molecular Weight: 405.109 g/mol	logS: -8.57351	SlogP: 6.72812	Reactive groups: 0

Topological Properties
Globularity: 0.00390351	Sterimol/B1: 1.969	Sterimol/B2: 2.1661	Sterimol/B3: 2.51201
Sterimol/B4: 8.74451	Sterimol/L: 17.5624

Surface and Volume Properties
Accessible surface: 567.698	Positive charged surface: 201.116	Negative charged surface: 350.203	Volume: 314.625
Hydrophobic surface: 559.074	Hydrophilic surface: 8.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.