MMsINC Database Search


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

MMsINC code: MMs01981760

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cc(cc2)C)C(=O)C=1O

InChI:

InChI=1/C17H13BrO4/c1-9-3-5-13-11(7-9)15(19)16(20)17(22-13)10-4-6-14(21-2)12(18)8-10/h3-8,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9148 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -5.83726	SlogP: 4.26802	Reactive groups: 1

Topological Properties
Globularity: 0.0299337	Sterimol/B1: 2.80199	Sterimol/B2: 3.69165	Sterimol/B3: 4.10639
Sterimol/B4: 5.06037	Sterimol/L: 17.0914

Surface and Volume Properties
Accessible surface: 551.895	Positive charged surface: 305.712	Negative charged surface: 246.183	Volume: 292
Hydrophobic surface: 468.301	Hydrophilic surface: 83.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.