MMsINC Database Search


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MMsINC code: MMs01719821

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1cc2cc(oc2cc1)C(=O)\C=C\c1cc(OC)cc(OC)c1

InChI:

InChI=1/C19H15BrO4/c1-22-15-7-12(8-16(11-15)23-2)3-5-17(21)19-10-13-9-14(20)4-6-18(13)24-19/h3-11H,1-2H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0843 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.75291	SlogP: 5.1086	Reactive groups: 1

Topological Properties
Globularity: 0.00349131	Sterimol/B1: 2.375	Sterimol/B2: 2.3762	Sterimol/B3: 3.87809
Sterimol/B4: 6.54374	Sterimol/L: 20.3721

Surface and Volume Properties
Accessible surface: 618.305	Positive charged surface: 335.837	Negative charged surface: 276.868	Volume: 325.5
Hydrophobic surface: 554.859	Hydrophilic surface: 63.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.