MMsINC Database Search


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MMsINC code: MMs00003414

Type: Neutral
Formula: C₈H₇BrO₃

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)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7792 kcal/mol

Physical Properties
Molecular Weight: 231.045 g/mol	logS: -2.24213	SlogP: 1.6626	Reactive groups: 0

Topological Properties
Globularity: 0.168938	Sterimol/B1: 2.39581	Sterimol/B2: 2.65707	Sterimol/B3: 3.87722
Sterimol/B4: 4.73554	Sterimol/L: 11.4596

Surface and Volume Properties
Accessible surface: 365.154	Positive charged surface: 147.373	Negative charged surface: 217.781	Volume: 167.625
Hydrophobic surface: 233.747	Hydrophilic surface: 131.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00003415
ACROSORGANICS-ZINC00057129