MMsINC Database Search


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

MMsINC code: MMs01584167

Type: Neutral
Formula: C₁₄H₁₁BrO₃

SMILES:

Brc1ccccc1COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C14H11BrO3/c15-13-7-2-1-4-11(13)9-18-14(17)10-5-3-6-12(16)8-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7389 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.26295	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 0.00560035	Sterimol/B1: 2.29186	Sterimol/B2: 2.4579	Sterimol/B3: 2.62938
Sterimol/B4: 6.80088	Sterimol/L: 15.096

Surface and Volume Properties
Accessible surface: 492.344	Positive charged surface: 219.211	Negative charged surface: 273.133	Volume: 249.75
Hydrophobic surface: 400.435	Hydrophilic surface: 91.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.