MMsINC Database Search


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

MMsINC code: MMs00003707

Type: Neutral
Formula: C₈H₈BrNO₂

SMILES:

Brc1cc(cnc1)C(OCC)=O

InChI:

InChI=1/C8H8BrNO2/c1-2-12-8(11)6-3-7(9)5-10-4-6/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3855 kcal/mol

Physical Properties
Molecular Weight: 230.061 g/mol	logS: -1.92607	SlogP: 2.0208	Reactive groups: 0

Topological Properties
Globularity: 0.017979	Sterimol/B1: 2.3757	Sterimol/B2: 2.37635	Sterimol/B3: 3.10392
Sterimol/B4: 4.19552	Sterimol/L: 13.403

Surface and Volume Properties
Accessible surface: 392	Positive charged surface: 221.261	Negative charged surface: 170.738	Volume: 175.5
Hydrophobic surface: 315.044	Hydrophilic surface: 76.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.