MMsINC Database Search


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MMsINC code: MMs02222396

Type: Neutral
Formula: C₁₅H₁₄BrNO₄

SMILES:

Brc1cc(OC)c(OC)cc1C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C15H14BrNO4/c1-20-13-7-11(12(16)8-14(13)21-2)15(19)17-9-3-5-10(18)6-4-9/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.718 kcal/mol

Physical Properties
Molecular Weight: 352.184 g/mol	logS: -4.18407	SlogP: 3.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0176383	Sterimol/B1: 2.37513	Sterimol/B2: 2.43141	Sterimol/B3: 3.09816
Sterimol/B4: 8.82218	Sterimol/L: 17.009

Surface and Volume Properties
Accessible surface: 548.264	Positive charged surface: 338.101	Negative charged surface: 210.163	Volume: 281.75
Hydrophobic surface: 455.573	Hydrophilic surface: 92.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.