MMsINC Database Search


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MMsINC code: MMs01937358

Type: Neutral
Formula: C₂₁H₁₅BrO₄

SMILES:

Brc1cc(ccc1)COc1cc(O)c2c(Oc3c(cccc3C)C2=O)c1

InChI:

InChI=1/C21H15BrO4/c1-12-4-2-7-16-20(24)19-17(23)9-15(10-18(19)26-21(12)16)25-11-13-5-3-6-14(22)8-13/h2-10,23H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3303 kcal/mol

Physical Properties
Molecular Weight: 411.251 g/mol	logS: -6.71383	SlogP: 5.64522	Reactive groups: 0

Topological Properties
Globularity: 0.0381068	Sterimol/B1: 2.05621	Sterimol/B2: 3.88905	Sterimol/B3: 4.69532
Sterimol/B4: 8.31533	Sterimol/L: 18.4816

Surface and Volume Properties
Accessible surface: 623.704	Positive charged surface: 314.559	Negative charged surface: 309.145	Volume: 342.5
Hydrophobic surface: 540.938	Hydrophilic surface: 82.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.