MMsINC Database Search


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MMsINC code: MMs02718917

Type: Neutral
Formula: C₁₅H₁₂Br₂O₂

SMILES:

Brc1ccc(Br)cc1C(Oc1ccc(cc1)CC)=O

InChI:

InChI=1/C15H12Br2O2/c1-2-10-3-6-12(7-4-10)19-15(18)13-9-11(16)5-8-14(13)17/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5822 kcal/mol

Physical Properties
Molecular Weight: 384.067 g/mol	logS: -6.66886	SlogP: 4.99317	Reactive groups: 0

Topological Properties
Globularity: 0.048426	Sterimol/B1: 2.68238	Sterimol/B2: 4.00139	Sterimol/B3: 4.60555
Sterimol/B4: 5.64483	Sterimol/L: 16.4148

Surface and Volume Properties
Accessible surface: 551.259	Positive charged surface: 233.076	Negative charged surface: 318.183	Volume: 284
Hydrophobic surface: 511.773	Hydrophilic surface: 39.486

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.