MMsINC Database Search


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

MMsINC code: MMs00019896

Type: Neutral
Formula: C₁₀H₉BrO₄

SMILES:

Brc1cc(cc(OC)c1O)\C=C\C(O)=O

InChI:

InChI=1/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7347 kcal/mol

Physical Properties
Molecular Weight: 273.082 g/mol	logS: -2.63892	SlogP: 2.2611	Reactive groups: 0

Topological Properties
Globularity: 0.0108175	Sterimol/B1: 1.969	Sterimol/B2: 2.35664	Sterimol/B3: 2.39161
Sterimol/B4: 8.28924	Sterimol/L: 12.9037

Surface and Volume Properties
Accessible surface: 437.454	Positive charged surface: 221.624	Negative charged surface: 215.829	Volume: 206.625
Hydrophobic surface: 286.473	Hydrophilic surface: 150.981

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00019897
ALFAAESAR-ZINC00152928