MMsINC Database Search


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MMsINC code: MMs01947332

Type: Neutral
Formula: C₂₀H₁₃BrO₄

SMILES:

Brc1cc(ccc1)COc1cc(O)c2c(Oc3c(cccc3)C2=O)c1

InChI:

InChI=1/C20H13BrO4/c21-13-5-3-4-12(8-13)11-24-14-9-16(22)19-18(10-14)25-17-7-2-1-6-15(17)20(19)23/h1-10,22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6597 kcal/mol

Physical Properties
Molecular Weight: 397.224 g/mol	logS: -6.55336	SlogP: 5.3368	Reactive groups: 0

Topological Properties
Globularity: 0.0391929	Sterimol/B1: 3.89667	Sterimol/B2: 4.08845	Sterimol/B3: 4.70251
Sterimol/B4: 5.52904	Sterimol/L: 18.4435

Surface and Volume Properties
Accessible surface: 605.323	Positive charged surface: 290.191	Negative charged surface: 315.132	Volume: 321
Hydrophobic surface: 520.725	Hydrophilic surface: 84.598

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.