MMsINC Database Search


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MMsINC code: MMs03433798

Type: Ionized
Formula: C₁₄H₉BrNO₄-

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1occc1)\C(=O)[O-]

InChI:

InChI=1/C14H10BrNO4/c15-10-5-3-9(4-6-10)13(17)16-12(14(18)19)8-11-2-1-7-20-11/h1-8H,(H,16,17)(H,18,19)/p-1/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6395 kcal/mol

Physical Properties
Molecular Weight: 335.133 g/mol	logS: -4.96853	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 0.0271961	Sterimol/B1: 2.41991	Sterimol/B2: 3.00956	Sterimol/B3: 3.76706
Sterimol/B4: 5.2591	Sterimol/L: 17.2176

Surface and Volume Properties
Accessible surface: 517.397	Positive charged surface: 183.384	Negative charged surface: 334.013	Volume: 263
Hydrophobic surface: 409.775	Hydrophilic surface: 107.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03433797
PUBCHEM-ZINC05896573