MMsINC Database Search


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MMsINC code: MMs00353411

Type: Neutral
Formula: C₁₇H₁₅BrO₃

SMILES:

Brc1ccc(cc1)\C=C\C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H15BrO3/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-11H,1-2H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1779 kcal/mol

Physical Properties
Molecular Weight: 347.208 g/mol	logS: -5.15466	SlogP: 4.3624	Reactive groups: 1

Topological Properties
Globularity: 0.0053851	Sterimol/B1: 1.969	Sterimol/B2: 2.3747	Sterimol/B3: 2.37684
Sterimol/B4: 8.76255	Sterimol/L: 17.1669

Surface and Volume Properties
Accessible surface: 570.85	Positive charged surface: 315.795	Negative charged surface: 255.055	Volume: 297.875
Hydrophobic surface: 525.699	Hydrophilic surface: 45.151

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.