MMsINC Database Search


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MMsINC code: MMs01278464

Type: Neutral
Formula: C₁₆H₁₄BrNO₄

SMILES:

Brc1ccccc1NC(=O)COC(=O)c1cccc(C)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.806 kcal/mol

Physical Properties
Molecular Weight: 364.195 g/mol	logS: -4.65195	SlogP: 3.25862	Reactive groups: 0

Topological Properties
Globularity: 0.0124109	Sterimol/B1: 2.75449	Sterimol/B2: 3.1316	Sterimol/B3: 4.60688
Sterimol/B4: 5.06004	Sterimol/L: 17.941

Surface and Volume Properties
Accessible surface: 572.167	Positive charged surface: 293.465	Negative charged surface: 278.702	Volume: 297.875
Hydrophobic surface: 468.168	Hydrophilic surface: 103.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.