MMsINC Database Search


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MMsINC code: MMs00668239

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C)cc(OC)cc2

InChI:

InChI=1/C17H13BrO4/c1-10-17(22-14-6-4-3-5-13(14)18)16(19)12-8-7-11(20-2)9-15(12)21-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.558 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.74746	SlogP: 4.3433	Reactive groups: 1

Topological Properties
Globularity: 0.0793713	Sterimol/B1: 2.45428	Sterimol/B2: 3.76592	Sterimol/B3: 4.91747
Sterimol/B4: 6.29521	Sterimol/L: 16.4675

Surface and Volume Properties
Accessible surface: 539.627	Positive charged surface: 278.87	Negative charged surface: 260.757	Volume: 293.75
Hydrophobic surface: 498.806	Hydrophilic surface: 40.821

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.