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MMsINC code: MMs00342856

Type: Ionized
Formula: C₁₄H₉Br₂O₃-

SMILES:

Brc1ccc(cc1)C(O)(C(=O)[O-])c1ccc(Br)cc1

InChI:

InChI=1/C14H10Br2O3/c15-11-5-1-9(2-6-11)14(19,13(17)18)10-3-7-12(16)8-4-10/h1-8,19H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3259 kcal/mol

Physical Properties
Molecular Weight: 385.031 g/mol	logS: -5.36087	SlogP: 2.5089	Reactive groups: 0

Topological Properties
Globularity: 0.249126	Sterimol/B1: 2.31885	Sterimol/B2: 3.97566	Sterimol/B3: 5.03233
Sterimol/B4: 5.86653	Sterimol/L: 14.5752

Surface and Volume Properties
Accessible surface: 505.039	Positive charged surface: 153.185	Negative charged surface: 351.853	Volume: 273.5
Hydrophobic surface: 413.415	Hydrophilic surface: 91.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00342855
ASINEX-ZINC04489083