MMsINC Database Search


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MMsINC code: MMs01735747

Type: Neutral
Formula: C₁₅H₉BrO₅

SMILES:

Brc1ccc(OC2=COc3c(C2=O)c(O)cc(O)c3)cc1

InChI:

InChI=1/C15H9BrO5/c16-8-1-3-10(4-2-8)21-13-7-20-12-6-9(17)5-11(18)14(12)15(13)19/h1-7,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4505 kcal/mol

Physical Properties
Molecular Weight: 349.136 g/mol	logS: -4.66702	SlogP: 3.3558	Reactive groups: 1

Topological Properties
Globularity: 0.0621048	Sterimol/B1: 2.43913	Sterimol/B2: 3.94476	Sterimol/B3: 4.64238
Sterimol/B4: 4.88648	Sterimol/L: 16.0887

Surface and Volume Properties
Accessible surface: 505.6	Positive charged surface: 231.327	Negative charged surface: 274.273	Volume: 263.25
Hydrophobic surface: 375.673	Hydrophilic surface: 129.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.