MMsINC Database Search


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MMsINC code: MMs00704382

Type: Neutral
Formula: C₁₇H₁₇BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(OCC=C)=O)C(OCC)=O

InChI:

InChI=1/C17H17BrO6/c1-4-6-22-15(19)9-23-14-7-11-13(8-12(14)18)24-10(3)16(11)17(20)21-5-2/h4,7-8H,1,5-6,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0777 kcal/mol

Physical Properties
Molecular Weight: 397.221 g/mol	logS: -5.89771	SlogP: 3.78842	Reactive groups: 1

Topological Properties
Globularity: 0.0352007	Sterimol/B1: 2.15429	Sterimol/B2: 2.53434	Sterimol/B3: 4.75984
Sterimol/B4: 11.3521	Sterimol/L: 17.251

Surface and Volume Properties
Accessible surface: 654.351	Positive charged surface: 347.763	Negative charged surface: 301.344	Volume: 326.75
Hydrophobic surface: 480.76	Hydrophilic surface: 173.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.