MMsINC Database Search


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

MMsINC code: MMs02136903

Type: Neutral
Formula: C₁₀H₁₁BrO

SMILES:

Brc1ccc(cc1)C(O)C1CC1

InChI:

InChI=1/C10H11BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10,12H,1-2H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8179 kcal/mol

Physical Properties
Molecular Weight: 227.101 g/mol	logS: -2.875	SlogP: 2.988	Reactive groups: 0

Topological Properties
Globularity: 0.10482	Sterimol/B1: 2.58701	Sterimol/B2: 2.66336	Sterimol/B3: 3.5721
Sterimol/B4: 4.78062	Sterimol/L: 12.5313

Surface and Volume Properties
Accessible surface: 393.901	Positive charged surface: 187.078	Negative charged surface: 206.823	Volume: 191.25
Hydrophobic surface: 319.035	Hydrophilic surface: 74.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.