MMsINC Database Search


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MMsINC code: MMs00003415

Type: Ionized
Formula: C₈H₆BrO₃-

SMILES:

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

InChI:

InChI=1/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7783 kcal/mol

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.50258	SlogP: 0.3279	Reactive groups: 0

Topological Properties
Globularity: 0.0855133	Sterimol/B1: 2.46562	Sterimol/B2: 2.51347	Sterimol/B3: 3.50449
Sterimol/B4: 4.95822	Sterimol/L: 11.677

Surface and Volume Properties
Accessible surface: 358.297	Positive charged surface: 123.174	Negative charged surface: 235.123	Volume: 164.875
Hydrophobic surface: 239.887	Hydrophilic surface: 118.41

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

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:

MMs00003414
ACROSORGANICS-ZINC00057129