MMsINC Database Search


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MMsINC code: MMs00062210

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.534 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.57513	SlogP: 3.70802	Reactive groups: 0

Topological Properties
Globularity: 0.0737587	Sterimol/B1: 3.79763	Sterimol/B2: 4.56267	Sterimol/B3: 4.84181
Sterimol/B4: 5.04727	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 519.15	Positive charged surface: 248.178	Negative charged surface: 270.972	Volume: 268.125
Hydrophobic surface: 406.888	Hydrophilic surface: 112.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00062211
ASINEX-ZINC00038666