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AURORAFEINCHEMIE-ZINC01708047

MMsINC code: MMs00448841

Type: Ionized
Formula: C₈H₆BrO₃-

SMILES:

Brc1cccc(C(=O)[O-])c1OC

InChI:

InChI=1/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.7555	SlogP: 0.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0875792	Sterimol/B1: 2.31292	Sterimol/B2: 3.54488	Sterimol/B3: 4.6561
Sterimol/B4: 5.60289	Sterimol/L: 9.71803

Surface and Volume Properties
Accessible surface: 354.828	Positive charged surface: 145.505	Negative charged surface: 209.323	Volume: 168.5
Hydrophobic surface: 268.765	Hydrophilic surface: 86.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00448840
AURORAFEINCHEMIE-ZINC01708047