MMsINC Database Search


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MMsINC code: MMs00793969

Type: Ionized
Formula: C₁₉H₁₃BrNO₄-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)COc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H14BrNO4/c20-13-8-9-16(15(10-13)19(23)24)21-18(22)11-25-17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7172 kcal/mol

Physical Properties
Molecular Weight: 399.22 g/mol	logS: -6.62981	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.00213691	Sterimol/B1: 2.38534	Sterimol/B2: 2.38819	Sterimol/B3: 3.25481
Sterimol/B4: 6.82753	Sterimol/L: 18.869

Surface and Volume Properties
Accessible surface: 601.665	Positive charged surface: 250.978	Negative charged surface: 340.612	Volume: 329.375
Hydrophobic surface: 485.099	Hydrophilic surface: 116.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00793968
CHEMBRIDGE-ZINC04825719