MMsINC Database Search


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

MMsINC code: MMs03167964

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(OC)=O)CO)C

InChI:

InChI=1/C15H20N2O6/c1-10(13(19)17-12(8-18)14(20)22-2)16-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12,18H,8-9H2,1-2H3,(H,16,21)(H,17,19)/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1721 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -2.31324	SlogP: 0.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0528146	Sterimol/B1: 1.969	Sterimol/B2: 3.01152	Sterimol/B3: 4.68296
Sterimol/B4: 6.41881	Sterimol/L: 19.8433

Surface and Volume Properties
Accessible surface: 611.829	Positive charged surface: 417.653	Negative charged surface: 194.176	Volume: 300.875
Hydrophobic surface: 418.469	Hydrophilic surface: 193.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.