MMsINC Database Search


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

MMsINC code: MMs02498495

Type: Neutral
Formula: C₁₀H₁₂N₂O₆

SMILES:

O1C(CO)C(OC=O)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H12N2O6/c13-4-7-6(17-5-14)3-9(18-7)12-2-1-8(15)11-10(12)16/h1-2,5-7,9,13H,3-4H2,(H,11,15,16)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3741 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.78295	SlogP: -1.2992	Reactive groups: 0

Topological Properties
Globularity: 0.163616	Sterimol/B1: 3.05349	Sterimol/B2: 4.37921	Sterimol/B3: 4.43794
Sterimol/B4: 5.21233	Sterimol/L: 12.712

Surface and Volume Properties
Accessible surface: 437.786	Positive charged surface: 271.554	Negative charged surface: 166.233	Volume: 211.375
Hydrophobic surface: 193.295	Hydrophilic surface: 244.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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.