MMsINC Database Search


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

MMsINC code: MMs03781800

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(O)CC1C1=CN(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O5/c1-12-3-5(9(15)11-10(12)16)7-2-6(14)8(4-13)17-7/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5625 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -0.40482	SlogP: -1.4374	Reactive groups: 0

Topological Properties
Globularity: 0.105972	Sterimol/B1: 2.70798	Sterimol/B2: 3.61107	Sterimol/B3: 3.98365
Sterimol/B4: 4.52989	Sterimol/L: 12.8664

Surface and Volume Properties
Accessible surface: 434.824	Positive charged surface: 315.395	Negative charged surface: 119.429	Volume: 209
Hydrophobic surface: 220.161	Hydrophilic surface: 214.663

Pharmacophoric Properties
Hydrogen bond donors: 3	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.