MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03070350

Type: Neutral
Formula: C₁₇H₁₂BrNO₄

SMILES:

Brc1ccccc1-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O

InChI:

InChI=1/C17H12BrNO4/c18-13-4-2-1-3-10(13)16-12(8-15(20)21)11-7-9(17(22)23)5-6-14(11)19-16/h1-7,19H,8H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3703 kcal/mol

Physical Properties
Molecular Weight: 374.19 g/mol	logS: -5.16062	SlogP: 3.92267	Reactive groups: 0

Topological Properties
Globularity: 0.0910337	Sterimol/B1: 2.58495	Sterimol/B2: 3.77332	Sterimol/B3: 6.02992
Sterimol/B4: 6.55242	Sterimol/L: 15.9836

Surface and Volume Properties
Accessible surface: 541.427	Positive charged surface: 262.761	Negative charged surface: 276.154	Volume: 293.75
Hydrophobic surface: 338.588	Hydrophilic surface: 202.839

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03070351
PUBCHEM-ZINC03752626