MMsINC Database Search


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MMsINC code: MMs00025381

Type: Neutral
Formula: C₁₁H₁₁BrO₄

SMILES:

Brc1cc(OC)c(OC)cc1\C=C/C(O)=O

InChI:

InChI=1/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(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)=82.4427 kcal/mol

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

Topological Properties
Globularity: 0.103123	Sterimol/B1: 2.46692	Sterimol/B2: 2.55605	Sterimol/B3: 3.95065
Sterimol/B4: 8.90771	Sterimol/L: 12.3293

Surface and Volume Properties
Accessible surface: 439.97	Positive charged surface: 266.954	Negative charged surface: 173.016	Volume: 221.125
Hydrophobic surface: 348.261	Hydrophilic surface: 91.709

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.