MMsINC Database Search


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MMsINC code: MMs00650533

Type: Neutral
Formula: C₁₈H₁₃BrO₃

SMILES:

Brc1ccc(cc1)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H13BrO3/c19-15-7-5-12(6-8-15)11-22-18(21)16-9-13-3-1-2-4-14(13)10-17(16)20/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4296 kcal/mol

Physical Properties
Molecular Weight: 357.203 g/mol	logS: -6.14083	SlogP: 4.9313	Reactive groups: 0

Topological Properties
Globularity: 0.0489765	Sterimol/B1: 2.55301	Sterimol/B2: 3.60827	Sterimol/B3: 3.6918
Sterimol/B4: 7.7791	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 569.619	Positive charged surface: 264.049	Negative charged surface: 294.499	Volume: 298.25
Hydrophobic surface: 490.686	Hydrophilic surface: 78.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.