MMsINC Database Search


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

MMsINC code: MMs00058911

Type: Neutral
Formula: C₁₁H₁₅BrO

SMILES:

BrCC(COCc1ccccc1)C

InChI:

InChI=1/C11H15BrO/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1434 kcal/mol

Physical Properties
Molecular Weight: 243.144 g/mol	logS: -2.99815	SlogP: 3.5006	Reactive groups: 1

Topological Properties
Globularity: 0.0902463	Sterimol/B1: 2.25131	Sterimol/B2: 2.98977	Sterimol/B3: 4.03479
Sterimol/B4: 5.09829	Sterimol/L: 14.5045

Surface and Volume Properties
Accessible surface: 452.163	Positive charged surface: 251.184	Negative charged surface: 200.979	Volume: 215.75
Hydrophobic surface: 338.332	Hydrophilic surface: 113.831

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

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.