MMsINC Database Search


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MMsINC code: MMs01981541

Type: Neutral
Formula: C₁₈H₁₃BrO₅

SMILES:

Brc1ccc(OC=2C(=O)c3c(OC=2C)cc(OC(=O)C)cc3)cc1

InChI:

InChI=1/C18H13BrO5/c1-10-18(24-13-5-3-12(19)4-6-13)17(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4464 kcal/mol

Physical Properties
Molecular Weight: 389.201 g/mol	logS: -6.0506	SlogP: 4.26	Reactive groups: 1

Topological Properties
Globularity: 0.0604331	Sterimol/B1: 2.40912	Sterimol/B2: 3.56299	Sterimol/B3: 4.31695
Sterimol/B4: 6.74099	Sterimol/L: 18.2034

Surface and Volume Properties
Accessible surface: 582.529	Positive charged surface: 270.596	Negative charged surface: 311.933	Volume: 309.125
Hydrophobic surface: 507.519	Hydrophilic surface: 75.01

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.