MMsINC Database Search


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MMsINC code: MMs00855794

Type: Neutral
Formula: C₁₉H₁₇BrO₄

SMILES:

Brc1cc2oc(C)c(c2cc1OCc1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C19H17BrO4/c1-11-4-6-13(7-5-11)10-23-17-8-14-16(9-15(17)20)24-12(2)18(14)19(21)22-3/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9222 kcal/mol

Physical Properties
Molecular Weight: 389.245 g/mol	logS: -6.90792	SlogP: 5.44414	Reactive groups: 0

Topological Properties
Globularity: 0.0428094	Sterimol/B1: 3.57594	Sterimol/B2: 3.64055	Sterimol/B3: 5.14087
Sterimol/B4: 6.97986	Sterimol/L: 17.5195

Surface and Volume Properties
Accessible surface: 630.184	Positive charged surface: 335.714	Negative charged surface: 288.26	Volume: 331.125
Hydrophobic surface: 582.663	Hydrophilic surface: 47.521

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.