MMsINC Database Search


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

MMsINC code: MMs03441042

Type: Ionized
Formula: C₁₆H₁₅N₂O₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccncc1)CC(=O)[O-]

InChI:

InChI=1/C16H16N2O4/c1-22-13-4-2-11(3-5-13)14(10-15(19)20)18-16(21)12-6-8-17-9-7-12/h2-9,14H,10H2,1H3,(H,18,21)(H,19,20)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5602 kcal/mol

Physical Properties
Molecular Weight: 299.306 g/mol	logS: -2.22936	SlogP: 0.7968	Reactive groups: 0

Topological Properties
Globularity: 0.0861386	Sterimol/B1: 2.80025	Sterimol/B2: 3.19229	Sterimol/B3: 4.23359
Sterimol/B4: 7.72671	Sterimol/L: 15.9766

Surface and Volume Properties
Accessible surface: 539.811	Positive charged surface: 339.528	Negative charged surface: 200.283	Volume: 280.125
Hydrophobic surface: 387.956	Hydrophilic surface: 151.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03441041
PUBCHEM-ZINC05910975