MMsINC Database Search


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

MMsINC code: MMs00052868

Type: Neutral
Formula: C₇H₆BrNO₂

SMILES:

Brc1ccc(nc1)C(OC)=O

InChI:

InChI=1/C7H6BrNO2/c1-11-7(10)6-3-2-5(8)4-9-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5713 kcal/mol

Physical Properties
Molecular Weight: 216.034 g/mol	logS: -1.75178	SlogP: 1.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0127209	Sterimol/B1: 2.37512	Sterimol/B2: 2.37528	Sterimol/B3: 3.57174
Sterimol/B4: 4.03293	Sterimol/L: 12.4969

Surface and Volume Properties
Accessible surface: 361.908	Positive charged surface: 193.572	Negative charged surface: 168.335	Volume: 158.625
Hydrophobic surface: 296.396	Hydrophilic surface: 65.512

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.