MMsINC Database Search


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MMsINC code: MMs02297502

Type: Neutral
Formula: C₁₇H₁₆Br₂O

SMILES:

BrC(C(Br)C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H16Br2O/c1-11-3-7-13(8-4-11)15(18)16(19)17(20)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6141 kcal/mol

Physical Properties
Molecular Weight: 396.122 g/mol	logS: -6.59259	SlogP: 5.90124	Reactive groups: 1

Topological Properties
Globularity: 0.0337485	Sterimol/B1: 2.82227	Sterimol/B2: 3.83668	Sterimol/B3: 3.93314
Sterimol/B4: 5.99206	Sterimol/L: 16.2183

Surface and Volume Properties
Accessible surface: 545.431	Positive charged surface: 244.867	Negative charged surface: 300.564	Volume: 310.625
Hydrophobic surface: 396.604	Hydrophilic surface: 148.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.