MMsINC Database Search


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

MMsINC code: MMs02360779

Type: Neutral
Formula: C₁₁H₁₃BrO₂

SMILES:

BrCCCCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H13BrO2/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7H,1-3,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4106 kcal/mol

Physical Properties
Molecular Weight: 257.127 g/mol	logS: -3.19983	SlogP: 3.10237	Reactive groups: 1

Topological Properties
Globularity: 0.066493	Sterimol/B1: 2.44048	Sterimol/B2: 2.82284	Sterimol/B3: 3.55427
Sterimol/B4: 4.81194	Sterimol/L: 15.7469

Surface and Volume Properties
Accessible surface: 447.862	Positive charged surface: 233.826	Negative charged surface: 214.036	Volume: 216.5
Hydrophobic surface: 259.087	Hydrophilic surface: 188.775

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

MMs02360780
NCID-ZINC01746190