MMsINC Database Search


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MMsINC code: MMs02322945

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccccc1C=1C(=O)c2c(OC=1C)cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0928 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.29388	SlogP: 4.161	Reactive groups: 1

Topological Properties
Globularity: 0.0850852	Sterimol/B1: 2.33629	Sterimol/B2: 3.71226	Sterimol/B3: 4.97287
Sterimol/B4: 6.68943	Sterimol/L: 14.8797

Surface and Volume Properties
Accessible surface: 491.247	Positive charged surface: 236.884	Negative charged surface: 254.363	Volume: 266
Hydrophobic surface: 412.137	Hydrophilic surface: 79.11

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.