MMsINC Database Search


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MMsINC code: MMs01859831

Type: Neutral
Formula: C₂₂H₁₅BrO₃

SMILES:

Brc1ccc(cc1)COc1cc2OC=C(C(=O)c2cc1)c1ccccc1

InChI:

InChI=1/C22H15BrO3/c23-17-8-6-15(7-9-17)13-25-18-10-11-19-21(12-18)26-14-20(22(19)24)16-4-2-1-3-5-16/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5148 kcal/mol

Physical Properties
Molecular Weight: 407.263 g/mol	logS: -7.16795	SlogP: 5.9107	Reactive groups: 1

Topological Properties
Globularity: 0.0296554	Sterimol/B1: 3.46027	Sterimol/B2: 3.65527	Sterimol/B3: 3.67175
Sterimol/B4: 3.7805	Sterimol/L: 22.0393

Surface and Volume Properties
Accessible surface: 633.171	Positive charged surface: 287.789	Negative charged surface: 345.382	Volume: 346.25
Hydrophobic surface: 595.214	Hydrophilic surface: 37.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.