MMsINC Database Search


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

MMsINC code: MMs01945043

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

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

InChI:

InChI=1/C15H20N2O4/c1-4-9(2)13(14(19)20)17-15(21)16-12-7-5-11(6-8-12)10(3)18/h5-9,13H,4H2,1-3H3,(H,19,20)(H2,16,17,21)/p-1/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2021 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.24272	SlogP: 1.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0598511	Sterimol/B1: 2.5029	Sterimol/B2: 3.02424	Sterimol/B3: 4.03595
Sterimol/B4: 7.5531	Sterimol/L: 16.2757

Surface and Volume Properties
Accessible surface: 539.362	Positive charged surface: 310.654	Negative charged surface: 228.708	Volume: 283.625
Hydrophobic surface: 340.013	Hydrophilic surface: 199.349

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

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:

MMs01945042
IBS-ZINC05388337