MMsINC Database Search


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MMsINC code: MMs02554220

Type: Ionized
Formula: C₁₀H₈BrO₃-

SMILES:

Brc1cc(ccc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/p-1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1561 kcal/mol

Physical Properties
Molecular Weight: 256.075 g/mol	logS: -3.26132	SlogP: 1.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0154304	Sterimol/B1: 2.42814	Sterimol/B2: 2.57001	Sterimol/B3: 3.4579
Sterimol/B4: 5.67959	Sterimol/L: 14.0984

Surface and Volume Properties
Accessible surface: 422.943	Positive charged surface: 193.002	Negative charged surface: 229.941	Volume: 199.125
Hydrophobic surface: 307.931	Hydrophilic surface: 115.012

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

search links for this molecule:

Parent related molecule:

MMs02554219
OTAVA-ZINC00120440