MMsINC Database Search


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

MMsINC code: MMs00081425

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1NC(C)=C(C(OCC)=O)C(N1C=O)c1ccccc1

InChI:

InChI=1/C15H16N2O4/c1-3-21-14(19)12-10(2)16-15(20)17(9-18)13(12)11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8526 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.02237	SlogP: 1.8419	Reactive groups: 0

Topological Properties
Globularity: 0.206129	Sterimol/B1: 2.95556	Sterimol/B2: 3.94377	Sterimol/B3: 4.78777
Sterimol/B4: 6.20786	Sterimol/L: 12.3901

Surface and Volume Properties
Accessible surface: 483.729	Positive charged surface: 302.218	Negative charged surface: 181.511	Volume: 265.75
Hydrophobic surface: 330.348	Hydrophilic surface: 153.381

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

Ions/Tautomers related molecules: no related molecules available.