MMsINC Database Search


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

MMsINC code: MMs01980896

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1cc(ccc1OC)\C=C\1/Oc2c(ccc(O)c2)C/1=O

InChI:

InChI=1/C16H11BrO4/c1-20-13-5-2-9(6-12(13)17)7-15-16(19)11-4-3-10(18)8-14(11)21-15/h2-8,18H,1H3/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4717 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.32731	SlogP: 3.7795	Reactive groups: 1

Topological Properties
Globularity: 0.00551563	Sterimol/B1: 2.4219	Sterimol/B2: 2.42731	Sterimol/B3: 2.43505
Sterimol/B4: 7.13855	Sterimol/L: 15.4625

Surface and Volume Properties
Accessible surface: 530.224	Positive charged surface: 276.341	Negative charged surface: 253.883	Volume: 274.75
Hydrophobic surface: 429.43	Hydrophilic surface: 100.794

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.