MMsINC Database Search


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MMsINC code: MMs01525709

Type: Neutral
Formula: C₁₆H₁₄BrNO₄

SMILES:

Brc1ccc(NC(=O)COC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C16H14BrNO4/c1-21-14-5-3-2-4-13(14)16(20)22-10-15(19)18-12-8-6-11(17)7-9-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0088 kcal/mol

Physical Properties
Molecular Weight: 364.195 g/mol	logS: -4.90381	SlogP: 3.2532	Reactive groups: 0

Topological Properties
Globularity: 0.0119904	Sterimol/B1: 2.5691	Sterimol/B2: 2.60652	Sterimol/B3: 2.80665
Sterimol/B4: 7.00376	Sterimol/L: 18.3973

Surface and Volume Properties
Accessible surface: 589.025	Positive charged surface: 324.26	Negative charged surface: 264.766	Volume: 297.375
Hydrophobic surface: 504.953	Hydrophilic surface: 84.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.