MMsINC Database Search


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

MMsINC code: MMs02732572

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)c1ncccc1-c1cccnc1C(OCC)=O)CC

InChI:

InChI=1/C16H16N2O4/c1-3-21-15(19)13-11(7-5-9-17-13)12-8-6-10-18-14(12)16(20)22-4-2/h5-10H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.124 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.0187	SlogP: 2.497	Reactive groups: 0

Topological Properties
Globularity: 0.480328	Sterimol/B1: 2.44733	Sterimol/B2: 3.38842	Sterimol/B3: 5.91024
Sterimol/B4: 9.22259	Sterimol/L: 10.7115

Surface and Volume Properties
Accessible surface: 544.908	Positive charged surface: 391.642	Negative charged surface: 152.149	Volume: 283.375
Hydrophobic surface: 431.412	Hydrophilic surface: 113.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.