MMsINC Database Search


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MMsINC code: MMs01775462

Type: Neutral
Formula: C₂₁H₁₉BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OC(=O)c1ccccc1C)C(OC(C)C)=O

InChI:

InChI=1/C21H19BrO5/c1-11(2)25-21(24)19-13(4)26-17-10-16(22)18(9-15(17)19)27-20(23)14-8-6-5-7-12(14)3/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9237 kcal/mol

Physical Properties
Molecular Weight: 431.282 g/mol	logS: -7.85812	SlogP: 5.59654	Reactive groups: 0

Topological Properties
Globularity: 0.0834485	Sterimol/B1: 2.28931	Sterimol/B2: 5.75861	Sterimol/B3: 5.85786
Sterimol/B4: 6.2441	Sterimol/L: 16.8899

Surface and Volume Properties
Accessible surface: 667.297	Positive charged surface: 338.392	Negative charged surface: 323.604	Volume: 369
Hydrophobic surface: 571.457	Hydrophilic surface: 95.84

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.