MMsINC Database Search


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MMsINC code: MMs00673230

Type: Neutral
Formula: C₁₈H₁₅BrO₃

SMILES:

Brc1cc(ccc1)COc1cc2OC(=O)C(C)=C(c2cc1)C

InChI:

InChI=1/C18H15BrO3/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4092 kcal/mol

Physical Properties
Molecular Weight: 359.219 g/mol	logS: -6.02702	SlogP: 5.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0444554	Sterimol/B1: 2.03797	Sterimol/B2: 3.75292	Sterimol/B3: 4.85962
Sterimol/B4: 6.49401	Sterimol/L: 17.2538

Surface and Volume Properties
Accessible surface: 570.454	Positive charged surface: 269.8	Negative charged surface: 300.654	Volume: 302.875
Hydrophobic surface: 502.392	Hydrophilic surface: 68.062

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.