MMsINC Database Search


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MMsINC code: MMs00062211

Type: Ionized
Formula: C₁₅H₁₁BrNO₃-

SMILES:

Brc1cc(NC(=O)c2ccccc2C(=O)[O-])ccc1C

InChI:

InChI=1/C15H12BrNO3/c1-9-6-7-10(8-13(9)16)17-14(18)11-4-2-3-5-12(11)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9888 kcal/mol

Physical Properties
Molecular Weight: 333.161 g/mol	logS: -4.83558	SlogP: 2.37332	Reactive groups: 0

Topological Properties
Globularity: 0.0113823	Sterimol/B1: 2.33766	Sterimol/B2: 3.00567	Sterimol/B3: 4.80124
Sterimol/B4: 5.0195	Sterimol/L: 15.484

Surface and Volume Properties
Accessible surface: 497.438	Positive charged surface: 208.204	Negative charged surface: 289.234	Volume: 267.75
Hydrophobic surface: 399.993	Hydrophilic surface: 97.445

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:

MMs00062210
ASINEX-ZINC00038666