MMsINC Database Search


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

MMsINC code: MMs00576872

Type: Ionized
Formula: C₁₆H₂₀BrN₂O₄+

SMILES:

Brc1cc(OC)c2OC(=O)C(=Cc2c1)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C16H19BrN2O4/c1-19(2)6-4-5-18-15(20)12-8-10-7-11(17)9-13(22-3)14(10)23-16(12)21/h7-9H,4-6H2,1-3H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9522 kcal/mol

Physical Properties
Molecular Weight: 384.25 g/mol	logS: -4.1692	SlogP: 0.4109	Reactive groups: 0

Topological Properties
Globularity: 0.0147855	Sterimol/B1: 2.41942	Sterimol/B2: 3.67652	Sterimol/B3: 3.74211
Sterimol/B4: 6.40093	Sterimol/L: 19.2379

Surface and Volume Properties
Accessible surface: 627.685	Positive charged surface: 426.833	Negative charged surface: 200.852	Volume: 327
Hydrophobic surface: 467.686	Hydrophilic surface: 159.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00576871
CHEMBLOCK-ZINC04751658