MMsINC Database Search


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

MMsINC code: MMs00741524

Type: Neutral
Formula: C₁₇H₁₄BrNO₄

SMILES:

Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C17H14BrNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.451 kcal/mol

Physical Properties
Molecular Weight: 376.206 g/mol	logS: -5.00689	SlogP: 3.3132	Reactive groups: 0

Topological Properties
Globularity: 0.096349	Sterimol/B1: 2.34524	Sterimol/B2: 4.0525	Sterimol/B3: 4.27494
Sterimol/B4: 10.4489	Sterimol/L: 13.1525

Surface and Volume Properties
Accessible surface: 560.529	Positive charged surface: 294.274	Negative charged surface: 266.255	Volume: 304
Hydrophobic surface: 447.624	Hydrophilic surface: 112.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00741525
CHEMBRIDGE-ZINC02921670