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MMsINC code: MMs01102377

Type: Ionized
Formula: C₂₁H₁₂BrNO₆-2

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(Oc2cc(C(=O)[O-])c(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C21H14BrNO6/c22-13-3-1-12(2-4-13)19(24)23-14-5-7-15(8-6-14)29-16-9-10-17(20(25)26)18(11-16)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.155 kcal/mol

Physical Properties
Molecular Weight: 454.232 g/mol	logS: -6.68767	SlogP: 2.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0562094	Sterimol/B1: 2.92885	Sterimol/B2: 3.81575	Sterimol/B3: 5.02354
Sterimol/B4: 6.4207	Sterimol/L: 21.4273

Surface and Volume Properties
Accessible surface: 666.993	Positive charged surface: 248.712	Negative charged surface: 418.281	Volume: 364.5
Hydrophobic surface: 466.506	Hydrophilic surface: 200.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01102376
CHEMSTAR-ZINC04099640