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MMsINC code: MMs02650503

Type: Neutral
Formula: C₁₄H₁₀BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10BrNO3/c15-11-3-1-2-10(8-11)13(17)16-12-6-4-9(5-7-12)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)=62.469 kcal/mol

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

Topological Properties
Globularity: 0.0140883	Sterimol/B1: 2.21465	Sterimol/B2: 2.57092	Sterimol/B3: 3.36726
Sterimol/B4: 6.10573	Sterimol/L: 15.9861

Surface and Volume Properties
Accessible surface: 499.624	Positive charged surface: 216.658	Negative charged surface: 282.967	Volume: 251.75
Hydrophobic surface: 365.768	Hydrophilic surface: 133.856

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

MMs02650504
PUBCHEM-ZINC00286472