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MMsINC code: MMs02319643

Type: Neutral
Formula: C₁₀H₁₀BrNO₄

SMILES:

BrCCC(=O)Nc1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C10H10BrNO4/c11-4-3-9(14)12-6-1-2-7(10(15)16)8(13)5-6/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6905 kcal/mol

Physical Properties
Molecular Weight: 288.097 g/mol	logS: -2.16987	SlogP: 1.8139	Reactive groups: 1

Topological Properties
Globularity: 0.0210034	Sterimol/B1: 2.3476	Sterimol/B2: 2.88485	Sterimol/B3: 3.28156
Sterimol/B4: 4.80749	Sterimol/L: 15.3722

Surface and Volume Properties
Accessible surface: 453.443	Positive charged surface: 236.522	Negative charged surface: 216.921	Volume: 214.375
Hydrophobic surface: 184.599	Hydrophilic surface: 268.844

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02319644
NCID-ZINC01686814