MMsINC Database Search


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MMsINC code: MMs01372432

Type: Neutral
Formula: C₁₆H₁₀Br₂O₂

SMILES:

Brc1ccc(cc1)C=1Oc2c(cc(Br)cc2)C(=O)C=1C

InChI:

InChI=1/C16H10Br2O2/c1-9-15(19)13-8-12(18)6-7-14(13)20-16(9)10-2-4-11(17)5-3-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0928 kcal/mol

Physical Properties
Molecular Weight: 394.062 g/mol	logS: -6.74622	SlogP: 5.2179	Reactive groups: 1

Topological Properties
Globularity: 0.0465244	Sterimol/B1: 2.30334	Sterimol/B2: 2.48851	Sterimol/B3: 3.46737
Sterimol/B4: 6.69815	Sterimol/L: 17.1534

Surface and Volume Properties
Accessible surface: 530.156	Positive charged surface: 192.79	Negative charged surface: 337.365	Volume: 286.875
Hydrophobic surface: 492.914	Hydrophilic surface: 37.242

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.