MMsINC Database Search


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

MMsINC code: MMs02989649

Type: Neutral
Formula: C₁₄H₁₂BrNO₃

SMILES:

Brc1cc(NC(=O)c2ccc(OC)cc2)ccc1O

InChI:

InChI=1/C14H12BrNO3/c1-19-11-5-2-9(3-6-11)14(18)16-10-4-7-13(17)12(15)8-10/h2-8,17H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.965 kcal/mol

Physical Properties
Molecular Weight: 322.158 g/mol	logS: -4.13369	SlogP: 3.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0177836	Sterimol/B1: 2.88947	Sterimol/B2: 2.9309	Sterimol/B3: 2.93814
Sterimol/B4: 5.49934	Sterimol/L: 16.7684

Surface and Volume Properties
Accessible surface: 508.619	Positive charged surface: 268.467	Negative charged surface: 240.152	Volume: 258.125
Hydrophobic surface: 418.435	Hydrophilic surface: 90.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.