MMsINC Database Search


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

MMsINC code: MMs01706532

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

o1nc(cc1C(OCC(=O)NC(CCc1ccccc1)C)=O)C

InChI:

InChI=1/C17H20N2O4/c1-12(8-9-14-6-4-3-5-7-14)18-16(20)11-22-17(21)15-10-13(2)19-23-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8556 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.41019	SlogP: 2.27729	Reactive groups: 0

Topological Properties
Globularity: 0.0386595	Sterimol/B1: 2.98519	Sterimol/B2: 3.54845	Sterimol/B3: 3.95935
Sterimol/B4: 6.1045	Sterimol/L: 20.4359

Surface and Volume Properties
Accessible surface: 617.687	Positive charged surface: 366.921	Negative charged surface: 250.766	Volume: 307
Hydrophobic surface: 485.781	Hydrophilic surface: 131.906

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.