MMsINC Database Search


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

MMsINC code: MMs02898718

Type: Neutral
Formula: C₁₅H₂₁BrO₂

SMILES:

Brc1cc(ccc1CCCCC)C(CC(O)=O)C

InChI:

InChI=1/C15H21BrO2/c1-3-4-5-6-12-7-8-13(10-14(12)16)11(2)9-15(17)18/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8166 kcal/mol

Physical Properties
Molecular Weight: 313.235 g/mol	logS: -5.12463	SlogP: 4.75997	Reactive groups: 0

Topological Properties
Globularity: 0.0580364	Sterimol/B1: 3.215	Sterimol/B2: 3.47211	Sterimol/B3: 4.37362
Sterimol/B4: 4.49314	Sterimol/L: 17.8369

Surface and Volume Properties
Accessible surface: 541.193	Positive charged surface: 320.387	Negative charged surface: 220.806	Volume: 282.5
Hydrophobic surface: 406.286	Hydrophilic surface: 134.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02898719
PUBCHEM-ZINC02546419