MMsINC Database Search


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

MMsINC code: MMs00016099

Type: Neutral
Formula: C₁₄H₁₈N₂O₇

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C14H18N2O7/c1-7-5-16(14(20)15-13(7)19)12-4-10(22-9(3)18)11(23-12)6-21-8(2)17/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.054 kcal/mol

Physical Properties
Molecular Weight: 326.305 g/mol	logS: -1.52905	SlogP: 0.0518	Reactive groups: 0

Topological Properties
Globularity: 0.112823	Sterimol/B1: 2.59155	Sterimol/B2: 5.03718	Sterimol/B3: 5.91329
Sterimol/B4: 7.22263	Sterimol/L: 14.6948

Surface and Volume Properties
Accessible surface: 576.306	Positive charged surface: 357.573	Negative charged surface: 218.733	Volume: 284.375
Hydrophobic surface: 380.348	Hydrophilic surface: 195.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.