MMsINC Database Search


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MMsINC code: MMs01552500

Type: Neutral
Formula: C₁₇H₁₄BrNO₅

SMILES:

Brc1cc(C(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)c(O)cc1

InChI:

InChI=1/C17H14BrNO5/c1-10(20)11-3-2-4-13(7-11)19-16(22)9-24-17(23)14-8-12(18)5-6-15(14)21/h2-8,21H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9577 kcal/mol

Physical Properties
Molecular Weight: 392.205 g/mol	logS: -4.80375	SlogP: 3.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0194145	Sterimol/B1: 2.37036	Sterimol/B2: 3.64428	Sterimol/B3: 3.7583
Sterimol/B4: 7.09399	Sterimol/L: 17.3046

Surface and Volume Properties
Accessible surface: 610.794	Positive charged surface: 306.289	Negative charged surface: 304.504	Volume: 315
Hydrophobic surface: 447.834	Hydrophilic surface: 162.96

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.