MMsINC Database Search


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MMsINC code: MMs00491332

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccc(cc1)\C=C\C(Oc1ccccc1C=O)=O

InChI:

InChI=1/C16H11BrO3/c17-14-8-5-12(6-9-14)7-10-16(19)20-15-4-2-1-3-13(15)11-18/h1-11H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.444 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.10126	SlogP: 3.8804	Reactive groups: 1

Topological Properties
Globularity: 0.0635898	Sterimol/B1: 3.6316	Sterimol/B2: 3.67101	Sterimol/B3: 4.0852
Sterimol/B4: 5.21288	Sterimol/L: 17.8959

Surface and Volume Properties
Accessible surface: 527.475	Positive charged surface: 220.678	Negative charged surface: 306.796	Volume: 273.375
Hydrophobic surface: 436.988	Hydrophilic surface: 90.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.