MMsINC Database Search


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MMsINC code: MMs02564067

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1cc(ccc1OC)C(Oc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C20H15BrO3/c1-23-19-12-11-15(13-17(19)21)20(22)24-18-10-6-5-9-16(18)14-7-3-2-4-8-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.279 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -7.06609	SlogP: 5.3439	Reactive groups: 0

Topological Properties
Globularity: 0.112066	Sterimol/B1: 3.12473	Sterimol/B2: 5.04088	Sterimol/B3: 5.9028
Sterimol/B4: 6.29851	Sterimol/L: 16.2069

Surface and Volume Properties
Accessible surface: 589.661	Positive charged surface: 307.429	Negative charged surface: 279.157	Volume: 327.875
Hydrophobic surface: 562.153	Hydrophilic surface: 27.508

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.