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MMsINC code: MMs02675990

Type: Neutral
Formula: C₁₄H₁₀BrNO₃

SMILES:

Brc1cc(NC(=O)c2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C14H10BrNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7971 kcal/mol

Physical Properties
Molecular Weight: 320.142 g/mol	logS: -4.41466	SlogP: 3.3996	Reactive groups: 0

Topological Properties
Globularity: 0.0975208	Sterimol/B1: 2.48757	Sterimol/B2: 4.02898	Sterimol/B3: 4.61382
Sterimol/B4: 7.16481	Sterimol/L: 14.1895

Surface and Volume Properties
Accessible surface: 491.148	Positive charged surface: 223.849	Negative charged surface: 267.3	Volume: 252.75
Hydrophobic surface: 380.784	Hydrophilic surface: 110.364

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

MMs02675991
PUBCHEM-ZINC00401929