MMsINC Database Search


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

MMsINC code: MMs00674200

Type: Neutral
Formula: C₁₈H₁₁BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C=C(c1c2)C

InChI:

InChI=1/C18H11BrO3/c1-10-6-18(20)22-17-8-16-14(7-13(10)17)15(9-21-16)11-2-4-12(19)5-3-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3674 kcal/mol

Physical Properties
Molecular Weight: 355.187 g/mol	logS: -8.0635	SlogP: 5.1846	Reactive groups: 0

Topological Properties
Globularity: 0.0407788	Sterimol/B1: 2.2559	Sterimol/B2: 2.73321	Sterimol/B3: 3.38352
Sterimol/B4: 7.62189	Sterimol/L: 16.0905

Surface and Volume Properties
Accessible surface: 528.899	Positive charged surface: 217.497	Negative charged surface: 306.406	Volume: 289.5
Hydrophobic surface: 449.475	Hydrophilic surface: 79.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.