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MMsINC code: MMs03951916

Type: Neutral
Formula: C₁₄H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H10BrNO3/c15-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)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)=68.1129 kcal/mol

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

Topological Properties
Globularity: 0.019779	Sterimol/B1: 2.53268	Sterimol/B2: 2.59121	Sterimol/B3: 3.4856
Sterimol/B4: 6.20406	Sterimol/L: 15.5835

Surface and Volume Properties
Accessible surface: 485.327	Positive charged surface: 213.782	Negative charged surface: 271.545	Volume: 249.625
Hydrophobic surface: 372.83	Hydrophilic surface: 112.497

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

MMs03951917
VITASM-ZINC03157970