MMsINC Database Search


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

MMsINC code: MMs03275427

Type: Ionized
Formula: C₁₆H₁₉N₂O₄-

SMILES:

O=C1N(CC1NC(=O)Cc1ccccc1)C(C(C)C)C(=O)[O-]

InChI:

InChI=1/C16H20N2O4/c1-10(2)14(16(21)22)18-9-12(15(18)20)17-13(19)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,17,19)(H,21,22)/p-1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6228 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -2.79494	SlogP: -0.66943	Reactive groups: 0

Topological Properties
Globularity: 0.0773111	Sterimol/B1: 2.82744	Sterimol/B2: 3.92232	Sterimol/B3: 4.31301
Sterimol/B4: 5.2376	Sterimol/L: 16.97

Surface and Volume Properties
Accessible surface: 554.195	Positive charged surface: 280.067	Negative charged surface: 231.639	Volume: 294
Hydrophobic surface: 368.56	Hydrophilic surface: 185.635

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03275426
PUBCHEM-ZINC05457689