MMsINC Database Search


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MMsINC code: MMs00859774

Type: Neutral
Formula: C₁₉H₁₅BrO₅

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OC(=O)C(C)C)c2)C1=O

InChI:

InChI=1/C19H15BrO5/c1-11(2)19(22)24-12-7-8-13-16(9-12)23-10-17(18(13)21)25-15-6-4-3-5-14(15)20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8161 kcal/mol

Physical Properties
Molecular Weight: 403.228 g/mol	logS: -6.14798	SlogP: 4.506	Reactive groups: 1

Topological Properties
Globularity: 0.0470949	Sterimol/B1: 2.59052	Sterimol/B2: 3.99076	Sterimol/B3: 4.4609
Sterimol/B4: 5.95327	Sterimol/L: 18.2294

Surface and Volume Properties
Accessible surface: 610.438	Positive charged surface: 305.02	Negative charged surface: 305.418	Volume: 329.75
Hydrophobic surface: 504.315	Hydrophilic surface: 106.123

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.