MMsINC Database Search


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MMsINC code: MMs01750115

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1cc(\C=C/2\Oc3c(ccc(O)c3)C\2=O)c(OC)cc1

InChI:

InChI=1/C16H11BrO4/c1-20-13-5-2-10(17)6-9(13)7-15-16(19)12-4-3-11(18)8-14(12)21-15/h2-8,18H,1H3/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0356 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.32731	SlogP: 3.7795	Reactive groups: 1

Topological Properties
Globularity: 0.0429157	Sterimol/B1: 2.43002	Sterimol/B2: 2.56248	Sterimol/B3: 3.81412
Sterimol/B4: 8.36508	Sterimol/L: 14.9626

Surface and Volume Properties
Accessible surface: 530.294	Positive charged surface: 285.755	Negative charged surface: 244.539	Volume: 273.5
Hydrophobic surface: 451.761	Hydrophilic surface: 78.533

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.