MMsINC Database Search


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MMsINC code: MMs02708388

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1cc2c(O\C(=C\c3ccc(OC)cc3)\C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6048 kcal/mol

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

Topological Properties
Globularity: 0.0258313	Sterimol/B1: 2.53926	Sterimol/B2: 3.44712	Sterimol/B3: 4.15195
Sterimol/B4: 5.09935	Sterimol/L: 16.5904

Surface and Volume Properties
Accessible surface: 513.366	Positive charged surface: 266.268	Negative charged surface: 247.098	Volume: 268.125
Hydrophobic surface: 478.763	Hydrophilic surface: 34.603

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.