MMsINC Database Search


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

MMsINC code: MMs00009352

Type: Ionized
Formula: C₁₆H₁₉N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0485 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -3.19712	SlogP: 1.35357	Reactive groups: 0

Topological Properties
Globularity: 0.143913	Sterimol/B1: 3.16528	Sterimol/B2: 3.62013	Sterimol/B3: 4.18897
Sterimol/B4: 8.066	Sterimol/L: 13.8784

Surface and Volume Properties
Accessible surface: 540.764	Positive charged surface: 324.175	Negative charged surface: 213.433	Volume: 293.25
Hydrophobic surface: 345.777	Hydrophilic surface: 194.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00009351
ACROSORGANICS-ZINC01576243