MMsINC Database Search


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

MMsINC code: MMs02484431

Type: Neutral
Formula: C₁₀H₁₃IN₂O₄

SMILES:

IC1=CN(C2CC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H13IN2O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4H2,(H,12,16,17)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9732 kcal/mol

Physical Properties
Molecular Weight: 352.128 g/mol	logS: -2.40451	SlogP: 0.0553	Reactive groups: 0

Topological Properties
Globularity: 0.144383	Sterimol/B1: 2.94269	Sterimol/B2: 3.35002	Sterimol/B3: 3.88556
Sterimol/B4: 4.80247	Sterimol/L: 14.1548

Surface and Volume Properties
Accessible surface: 456.159	Positive charged surface: 257.096	Negative charged surface: 199.063	Volume: 230.125
Hydrophobic surface: 263.275	Hydrophilic surface: 192.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.