MMsINC Database Search


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

MMsINC code: MMs02865225

Type: Ionized
Formula: C₁₁H₁₂BrN₂O₄-

SMILES:

BrCCOC(=O)C(N)c1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C11H13BrN2O4/c12-3-4-18-11(17)9(14)7-2-1-6(13)5-8(7)10(15)16/h1-2,5,9H,3-4,13-14H2,(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0098 kcal/mol

Physical Properties
Molecular Weight: 316.131 g/mol	logS: -2.50223	SlogP: -0.3343	Reactive groups: 1

Topological Properties
Globularity: 0.137052	Sterimol/B1: 2.95035	Sterimol/B2: 3.16821	Sterimol/B3: 4.83935
Sterimol/B4: 6.67082	Sterimol/L: 12.9407

Surface and Volume Properties
Accessible surface: 478.53	Positive charged surface: 243.005	Negative charged surface: 235.524	Volume: 242.875
Hydrophobic surface: 185.964	Hydrophilic surface: 292.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02865224
PUBCHEM-ZINC02047014