MMsINC Database Search


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

MMsINC code: MMs01734660

Type: Neutral
Formula: C₁₅H₉BrO₄

SMILES:

Brc1ccc(cc1)C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C15H9BrO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5685 kcal/mol

Physical Properties
Molecular Weight: 333.137 g/mol	logS: -4.62577	SlogP: 3.4765	Reactive groups: 1

Topological Properties
Globularity: 0.031768	Sterimol/B1: 2.097	Sterimol/B2: 3.47567	Sterimol/B3: 3.53656
Sterimol/B4: 4.83711	Sterimol/L: 16.376

Surface and Volume Properties
Accessible surface: 494.163	Positive charged surface: 224.253	Negative charged surface: 269.91	Volume: 254.75
Hydrophobic surface: 374.377	Hydrophilic surface: 119.786

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.