MMsINC Database Search


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MMsINC code: MMs03303674

Type: Neutral
Formula: C₂₁H₁₉BrO₃

SMILES:

Brc1cc(ccc1)COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C21H19BrO3/c1-13-9-18(24-12-14-5-4-6-15(22)11-14)20-16-7-2-3-8-17(16)21(23)25-19(20)10-13/h4-6,9-11H,2-3,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8045 kcal/mol

Physical Properties
Molecular Weight: 399.284 g/mol	logS: -7.42934	SlogP: 5.84952	Reactive groups: 0

Topological Properties
Globularity: 0.0939652	Sterimol/B1: 1.99165	Sterimol/B2: 3.74314	Sterimol/B3: 4.86881
Sterimol/B4: 10.9744	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 604.6	Positive charged surface: 331.042	Negative charged surface: 273.558	Volume: 343.875
Hydrophobic surface: 542.104	Hydrophilic surface: 62.496

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.