MMsINC Database Search


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

MMsINC code: MMs02904023

Type: Ionized
Formula: C₉H₈BrO₃-

SMILES:

Brc1ccccc1OC(C(=O)[O-])C

InChI:

InChI=1/C9H9BrO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2294 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -3.10915	SlogP: 0.9663	Reactive groups: 0

Topological Properties
Globularity: 0.103016	Sterimol/B1: 2.35042	Sterimol/B2: 2.955	Sterimol/B3: 4.7169
Sterimol/B4: 6.13372	Sterimol/L: 11.4885

Surface and Volume Properties
Accessible surface: 391.996	Positive charged surface: 157.361	Negative charged surface: 234.635	Volume: 187.25
Hydrophobic surface: 289.259	Hydrophilic surface: 102.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02904022
PUBCHEM-ZINC02581482