MMsINC Database Search


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

MMsINC code: MMs00255252

Type: Ionized
Formula: C₁₁H₉BrN₂O₅-2

SMILES:

Brc1cc(cnc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C11H11BrN2O5/c12-7-3-6(4-13-5-7)10(17)14-8(11(18)19)1-2-9(15)16/h3-5,8H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4071 kcal/mol

Physical Properties
Molecular Weight: 329.106 g/mol	logS: -1.95953	SlogP: -1.7775	Reactive groups: 0

Topological Properties
Globularity: 0.142616	Sterimol/B1: 2.66328	Sterimol/B2: 4.66154	Sterimol/B3: 4.98912
Sterimol/B4: 5.20727	Sterimol/L: 13.5971

Surface and Volume Properties
Accessible surface: 486.49	Positive charged surface: 201.12	Negative charged surface: 285.37	Volume: 242.25
Hydrophobic surface: 256.823	Hydrophilic surface: 229.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00255251
ASINEX-ZINC01533050