MMsINC Database Search


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MMsINC code: MMs02091290

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc2c(OC(=O)C(c3ccc(O)cc3)=C2C)cc1

InChI:

InChI=1/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3613 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.60733	SlogP: 4.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0541982	Sterimol/B1: 2.49697	Sterimol/B2: 2.50902	Sterimol/B3: 3.75164
Sterimol/B4: 6.15753	Sterimol/L: 15.4611

Surface and Volume Properties
Accessible surface: 500.141	Positive charged surface: 218.498	Negative charged surface: 281.643	Volume: 266.875
Hydrophobic surface: 395.407	Hydrophilic surface: 104.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.