MMsINC Database Search


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MMsINC code: MMs01525727

Type: Neutral
Formula: C₁₆H₁₄BrNO₄

SMILES:

Brc1cc(NC(=O)COC(=O)c2ccccc2OC)ccc1

InChI:

InChI=1/C16H14BrNO4/c1-21-14-8-3-2-7-13(14)16(20)22-10-15(19)18-12-6-4-5-11(17)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)=91.6394 kcal/mol

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

Topological Properties
Globularity: 0.0130954	Sterimol/B1: 2.56841	Sterimol/B2: 2.60774	Sterimol/B3: 3.66425
Sterimol/B4: 7.02276	Sterimol/L: 17.9998

Surface and Volume Properties
Accessible surface: 583.87	Positive charged surface: 319.703	Negative charged surface: 264.167	Volume: 297.25
Hydrophobic surface: 502.278	Hydrophilic surface: 81.592

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.