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MMsINC code: MMs02361680

Type: Neutral
Formula: C₁₀H₁₀BrNO₄

SMILES:

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

InChI:

InChI=1/C10H10BrNO4/c1-5(11)9(14)12-6-2-3-7(10(15)16)8(13)4-6/h2-5,13H,1H3,(H,12,14)(H,15,16)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.063 kcal/mol

Physical Properties
Molecular Weight: 288.097 g/mol	logS: -2.61516	SlogP: 2.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0468451	Sterimol/B1: 2.33714	Sterimol/B2: 3.40568	Sterimol/B3: 4.21718
Sterimol/B4: 4.97771	Sterimol/L: 13.8287

Surface and Volume Properties
Accessible surface: 445.494	Positive charged surface: 224.303	Negative charged surface: 221.192	Volume: 215.875
Hydrophobic surface: 174.626	Hydrophilic surface: 270.868

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02361681
NCID-ZINC01749348