MMsINC Database Search


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MMsINC code: MMs01569937

Type: Neutral
Formula: C₁₆H₁₄BrNO₅

SMILES:

Brc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2O)cc1

InChI:

InChI=1/C16H14BrNO5/c1-22-12-6-7-14(19)13(8-12)16(21)23-9-15(20)18-11-4-2-10(17)3-5-11/h2-8,19H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7521 kcal/mol

Physical Properties
Molecular Weight: 380.194 g/mol	logS: -4.54186	SlogP: 2.9588	Reactive groups: 0

Topological Properties
Globularity: 0.0132805	Sterimol/B1: 2.52469	Sterimol/B2: 2.56981	Sterimol/B3: 2.95756
Sterimol/B4: 7.8377	Sterimol/L: 17.8237

Surface and Volume Properties
Accessible surface: 594.719	Positive charged surface: 332.445	Negative charged surface: 262.273	Volume: 304
Hydrophobic surface: 462.402	Hydrophilic surface: 132.317

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.