MMsINC Database Search


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MMsINC code: MMs00636537

Type: Neutral
Formula: C₁₇H₁₉BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OC(C(OCC)=O)C)C(OCC)=O

InChI:

InChI=1/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7218 kcal/mol

Physical Properties
Molecular Weight: 399.237 g/mol	logS: -6.0559	SlogP: 4.01082	Reactive groups: 0

Topological Properties
Globularity: 0.0703894	Sterimol/B1: 2.54403	Sterimol/B2: 2.84331	Sterimol/B3: 4.78836
Sterimol/B4: 10.9867	Sterimol/L: 16.2518

Surface and Volume Properties
Accessible surface: 648.091	Positive charged surface: 364.485	Negative charged surface: 277.643	Volume: 331.5
Hydrophobic surface: 503.906	Hydrophilic surface: 144.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.