MMsINC Database Search


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MMsINC code: MMs02350926

Type: Ionized
Formula: C₁₅H₁₁Br₂O₂-

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)/p-1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3453 kcal/mol

Physical Properties
Molecular Weight: 383.059 g/mol	logS: -5.54325	SlogP: 3.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0472685	Sterimol/B1: 3.92304	Sterimol/B2: 3.98455	Sterimol/B3: 4.64718
Sterimol/B4: 4.72818	Sterimol/L: 14.4134

Surface and Volume Properties
Accessible surface: 494.46	Positive charged surface: 182.383	Negative charged surface: 312.077	Volume: 284.5
Hydrophobic surface: 300.683	Hydrophilic surface: 193.777

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02350925
NCID-ZINC01727336