MMsINC Database Search


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

MMsINC code: MMs03764592

Type: Neutral
Formula: C₉H₁₂N₂O₅

SMILES:

O1C(C)C(O)C(O)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9112 kcal/mol

Physical Properties
Molecular Weight: 228.204 g/mol	logS: -0.4014	SlogP: -1.4815	Reactive groups: 0

Topological Properties
Globularity: 0.134186	Sterimol/B1: 2.09114	Sterimol/B2: 2.54148	Sterimol/B3: 3.60982
Sterimol/B4: 5.83507	Sterimol/L: 12.3648

Surface and Volume Properties
Accessible surface: 400.017	Positive charged surface: 250.655	Negative charged surface: 149.363	Volume: 191.625
Hydrophobic surface: 172.533	Hydrophilic surface: 227.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.