MMsINC Database Search


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MMsINC code: MMs01876108

Type: Neutral
Formula: C₂₁H₁₁BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)c3c(-c1c2)cccc3

InChI:

InChI=1/C21H11BrO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.496 kcal/mol

Physical Properties
Molecular Weight: 391.22 g/mol	logS: -9.65366	SlogP: 6.0619	Reactive groups: 0

Topological Properties
Globularity: 0.0342141	Sterimol/B1: 2.86517	Sterimol/B2: 3.07545	Sterimol/B3: 3.21127
Sterimol/B4: 8.19415	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 571.147	Positive charged surface: 222.258	Negative charged surface: 332.949	Volume: 320.625
Hydrophobic surface: 497.931	Hydrophilic surface: 73.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.