MMsINC Database Search


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

MMsINC code: MMs00322183

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC(OCC)=O)c1C

InChI:

InChI=1/C15H16N2O4/c1-3-20-12(18)9-16-15(19)13-10(2)21-17-14(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6094 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.62131	SlogP: 1.94292	Reactive groups: 1

Topological Properties
Globularity: 0.0460158	Sterimol/B1: 3.07128	Sterimol/B2: 3.74829	Sterimol/B3: 5.09077
Sterimol/B4: 7.38918	Sterimol/L: 15.4514

Surface and Volume Properties
Accessible surface: 541.151	Positive charged surface: 311.428	Negative charged surface: 229.724	Volume: 270.75
Hydrophobic surface: 408.054	Hydrophilic surface: 133.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.