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MMsINC code: MMs02639573

Type: Neutral
Formula: C₁₄H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10BrNO3/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)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)=64.649 kcal/mol

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

Topological Properties
Globularity: 0.0127525	Sterimol/B1: 2.097	Sterimol/B2: 2.56163	Sterimol/B3: 2.99902
Sterimol/B4: 4.92567	Sterimol/L: 17.7351

Surface and Volume Properties
Accessible surface: 496.787	Positive charged surface: 216.104	Negative charged surface: 280.682	Volume: 250.75
Hydrophobic surface: 363.436	Hydrophilic surface: 133.351

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

MMs02639574
PUBCHEM-ZINC00207784