MMsINC Database Search


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

MMsINC code: MMs00656687

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)CNC(=O)c1ccccc1)C

InChI:

InChI=1/C17H16N2O4/c1-23-17(22)13-9-5-6-10-14(13)19-15(20)11-18-16(21)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6429 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.90917	SlogP: 1.8417	Reactive groups: 0

Topological Properties
Globularity: 0.0254496	Sterimol/B1: 1.97336	Sterimol/B2: 2.24372	Sterimol/B3: 4.083
Sterimol/B4: 8.44859	Sterimol/L: 17.5056

Surface and Volume Properties
Accessible surface: 579.484	Positive charged surface: 361.126	Negative charged surface: 218.357	Volume: 292.375
Hydrophobic surface: 466.055	Hydrophilic surface: 113.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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.