MMsINC Database Search


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MMsINC code: MMs03480268

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc(ccc1)\C=C/1\Oc2c(ccc(OC)c2)C\1=O

InChI:

InChI=1/C16H11BrO3/c1-19-12-5-6-13-14(9-12)20-15(16(13)18)8-10-3-2-4-11(17)7-10/h2-9H,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7744 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.68926	SlogP: 4.0739	Reactive groups: 1

Topological Properties
Globularity: 0.00378646	Sterimol/B1: 2.35189	Sterimol/B2: 2.39717	Sterimol/B3: 3.15914
Sterimol/B4: 6.42284	Sterimol/L: 17.2255

Surface and Volume Properties
Accessible surface: 518.597	Positive charged surface: 258.603	Negative charged surface: 259.994	Volume: 268.25
Hydrophobic surface: 463.957	Hydrophilic surface: 54.64

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.