MMsINC Database Search


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

MMsINC code: MMs01586408

Type: Neutral
Formula: C₁₄H₁₁BrO₄

SMILES:

Brc1cc(ccc1)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11BrO4/c15-10-3-1-2-9(6-10)8-19-14(18)12-5-4-11(16)7-13(12)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7168 kcal/mol

Physical Properties
Molecular Weight: 323.142 g/mol	logS: -3.901	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0729581	Sterimol/B1: 2.45975	Sterimol/B2: 3.90325	Sterimol/B3: 4.55724
Sterimol/B4: 6.05817	Sterimol/L: 14.7511

Surface and Volume Properties
Accessible surface: 513.079	Positive charged surface: 251.347	Negative charged surface: 261.733	Volume: 258.125
Hydrophobic surface: 382.466	Hydrophilic surface: 130.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.