MMsINC Database Search


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MMsINC code: MMs01243155

Type: Ionized
Formula: C₈H₆BrO₄-

SMILES:

Brc1cc(cc(OC)c1O)C(=O)[O-]

InChI:

InChI=1/C8H7BrO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7485 kcal/mol

Physical Properties
Molecular Weight: 246.036 g/mol	logS: -2.39355	SlogP: 0.5268	Reactive groups: 0

Topological Properties
Globularity: 0.0185225	Sterimol/B1: 2.38855	Sterimol/B2: 2.38981	Sterimol/B3: 4.05357
Sterimol/B4: 6.40024	Sterimol/L: 10.713

Surface and Volume Properties
Accessible surface: 375.131	Positive charged surface: 169.32	Negative charged surface: 205.81	Volume: 176.875
Hydrophobic surface: 245.769	Hydrophilic surface: 129.362

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

MMs01243154
ENAMINE-ZINC01651942