MMsINC Database Search


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

MMsINC code: MMs00918161

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)c1nc(ccc1)C(=O)Nc1ccc(cc1)C(=O)C)CC

InChI:

InChI=1/C17H16N2O4/c1-3-23-17(22)15-6-4-5-14(19-15)16(21)18-13-9-7-12(8-10-13)11(2)20/h4-10H,3H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.823 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.42378	SlogP: 2.7132	Reactive groups: 0

Topological Properties
Globularity: 0.0197204	Sterimol/B1: 2.33174	Sterimol/B2: 2.5372	Sterimol/B3: 3.12076
Sterimol/B4: 9.68847	Sterimol/L: 16.1672

Surface and Volume Properties
Accessible surface: 577.817	Positive charged surface: 340.498	Negative charged surface: 237.319	Volume: 294.125
Hydrophobic surface: 412.758	Hydrophilic surface: 165.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.