MMsINC Database Search


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MMsINC code: MMs00778282

Type: Neutral
Formula: C₁₉H₂₃BrO₄

SMILES:

Brc1cc(C)c(cc1OCCOCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C19H23BrO4/c1-14-12-18(20)19(13-15(14)2)24-11-9-22-8-10-23-17-6-4-16(21-3)5-7-17/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.569 kcal/mol

Physical Properties
Molecular Weight: 395.293 g/mol	logS: -5.51123	SlogP: 4.54894	Reactive groups: 0

Topological Properties
Globularity: 0.0756386	Sterimol/B1: 2.49002	Sterimol/B2: 4.16713	Sterimol/B3: 5.81063
Sterimol/B4: 7.35296	Sterimol/L: 18.9838

Surface and Volume Properties
Accessible surface: 679.552	Positive charged surface: 437.098	Negative charged surface: 242.454	Volume: 352.625
Hydrophobic surface: 661.068	Hydrophilic surface: 18.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.