MMsINC Database Search


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MMsINC code: MMs02756299

Type: Neutral
Formula: C₁₇H₁₇BrO₄

SMILES:

Brc1c(OCc2ccccc2)c(C(=O)C)c(OC)cc1OC

InChI:

InChI=1/C17H17BrO4/c1-11(19)15-13(20-2)9-14(21-3)16(18)17(15)22-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.716 kcal/mol

Physical Properties
Molecular Weight: 365.223 g/mol	logS: -4.70658	SlogP: 4.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0201197	Sterimol/B1: 2.34679	Sterimol/B2: 2.47988	Sterimol/B3: 2.96007
Sterimol/B4: 8.75228	Sterimol/L: 15.0792

Surface and Volume Properties
Accessible surface: 552.05	Positive charged surface: 354.202	Negative charged surface: 197.848	Volume: 311.5
Hydrophobic surface: 521.561	Hydrophilic surface: 30.489

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.