MMsINC Database Search


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MMsINC code: MMs03484909

Type: Neutral
Formula: C₁₁H₁₁BrO₄

SMILES:

Brc1cc(cc(OC)c1OC)\C=C/C(O)=O

InChI:

InChI=1/C11H11BrO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9053 kcal/mol

Physical Properties
Molecular Weight: 287.109 g/mol	logS: -3.05125	SlogP: 2.5641	Reactive groups: 0

Topological Properties
Globularity: 0.104872	Sterimol/B1: 2.06432	Sterimol/B2: 2.57043	Sterimol/B3: 4.0724
Sterimol/B4: 7.95241	Sterimol/L: 11.5263

Surface and Volume Properties
Accessible surface: 443.822	Positive charged surface: 272.049	Negative charged surface: 171.774	Volume: 221.375
Hydrophobic surface: 352.833	Hydrophilic surface: 90.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.