MMsINC Database Search


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MMsINC code: MMs02350927

Type: Neutral
Formula: C₁₅H₁₂Br₂O₂

SMILES:

BrC(C(Br)c1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H12Br2O2/c16-13(10-6-2-1-3-7-10)14(17)11-8-4-5-9-12(11)15(18)19/h1-9,13-14H,(H,18,19)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1889 kcal/mol

Physical Properties
Molecular Weight: 384.067 g/mol	logS: -5.2828	SlogP: 5.148	Reactive groups: 0

Topological Properties
Globularity: 0.0435656	Sterimol/B1: 3.41671	Sterimol/B2: 4.20692	Sterimol/B3: 4.44807
Sterimol/B4: 5.2055	Sterimol/L: 14.2315

Surface and Volume Properties
Accessible surface: 486.537	Positive charged surface: 209.62	Negative charged surface: 276.917	Volume: 278.75
Hydrophobic surface: 295.465	Hydrophilic surface: 191.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02350928
NCID-ZINC01727337