MMsINC Database Search


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

MMsINC code: MMs00102803

Type: Neutral
Formula: C₁₅H₉BrO₂

SMILES:

Brc1cc(ccc1)C=1Oc2c(cccc2)C(=O)C=1

InChI:

InChI=1/C15H9BrO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5638 kcal/mol

Physical Properties
Molecular Weight: 301.139 g/mol	logS: -5.63888	SlogP: 4.0653	Reactive groups: 1

Topological Properties
Globularity: 4.6614e-07	Sterimol/B1: 2.16549	Sterimol/B2: 2.16651	Sterimol/B3: 4.99341
Sterimol/B4: 5.18992	Sterimol/L: 14.2283

Surface and Volume Properties
Accessible surface: 471.085	Positive charged surface: 189.272	Negative charged surface: 281.813	Volume: 245
Hydrophobic surface: 429.271	Hydrophilic surface: 41.814

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.