MMsINC Database Search


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

MMsINC code: MMs00620206

Type: Neutral
Formula: C₁₆H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)\C=C\C(=O)NC(=O)c1ccccc1O

InChI:

InChI=1/C16H12BrNO3/c17-12-8-5-11(6-9-12)7-10-15(20)18-16(21)13-3-1-2-4-14(13)19/h1-10,19H,(H,18,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2563 kcal/mol

Physical Properties
Molecular Weight: 346.18 g/mol	logS: -4.92048	SlogP: 3.1245	Reactive groups: 0

Topological Properties
Globularity: 0.00100073	Sterimol/B1: 2.17589	Sterimol/B2: 2.24103	Sterimol/B3: 2.56386
Sterimol/B4: 5.96629	Sterimol/L: 18.463

Surface and Volume Properties
Accessible surface: 549.269	Positive charged surface: 236.89	Negative charged surface: 312.379	Volume: 282.75
Hydrophobic surface: 437.308	Hydrophilic surface: 111.961

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.