MMsINC Database Search


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

MMsINC code: MMs00318711

Type: Ionized
Formula: C₁₆H₁₇N₂O₄-

SMILES:

O(CC)c1ccc(OCC)cc1Nc1ncc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H18N2O4/c1-3-21-12-6-7-14(22-4-2)13(9-12)18-15-8-5-11(10-17-15)16(19)20/h5-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0875 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -3.04335	SlogP: 1.9861	Reactive groups: 0

Topological Properties
Globularity: 0.020544	Sterimol/B1: 1.969	Sterimol/B2: 2.39019	Sterimol/B3: 2.64264
Sterimol/B4: 11.7907	Sterimol/L: 15.2737

Surface and Volume Properties
Accessible surface: 574.456	Positive charged surface: 370.366	Negative charged surface: 204.09	Volume: 289.375
Hydrophobic surface: 410.595	Hydrophilic surface: 163.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00318710
ASINEX-ZINC04217760