MMsINC Database Search


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

MMsINC code: MMs03547558

Type: Neutral
Formula: C₁₈H₁₅BrO

SMILES:

BrC1CCc2c(c3c(c4c(cc3)cccc4)cc2)C1O

InChI:

InChI=1/C18H15BrO/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-6,8-9,16,18,20H,7,10H2/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1048 kcal/mol

Physical Properties
Molecular Weight: 327.221 g/mol	logS: -6.39083	SlogP: 5.25147	Reactive groups: 0

Topological Properties
Globularity: 0.0235009	Sterimol/B1: 2.90702	Sterimol/B2: 2.97255	Sterimol/B3: 4.21751
Sterimol/B4: 5.05519	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 491.958	Positive charged surface: 229.094	Negative charged surface: 240.972	Volume: 278.5
Hydrophobic surface: 385.341	Hydrophilic surface: 106.617

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

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.