MMsINC Database Search


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MMsINC code: MMs00787666

Type: Neutral
Formula: C₁₆H₁₂BrNO₅

SMILES:

Brc1ccc(cc1)CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C16H12BrNO5/c17-12-3-1-9(2-4-12)5-14(19)18-13-7-10(15(20)21)6-11(8-13)16(22)23/h1-4,6-8H,5H2,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3665 kcal/mol

Physical Properties
Molecular Weight: 378.178 g/mol	logS: -4.44553	SlogP: 3.02667	Reactive groups: 0

Topological Properties
Globularity: 0.0577895	Sterimol/B1: 2.45338	Sterimol/B2: 4.85041	Sterimol/B3: 4.92389
Sterimol/B4: 5.40362	Sterimol/L: 17.3879

Surface and Volume Properties
Accessible surface: 572.246	Positive charged surface: 278.314	Negative charged surface: 293.932	Volume: 294.875
Hydrophobic surface: 340.694	Hydrophilic surface: 231.552

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00787667
CHEMBRIDGE-ZINC04807366