MMsINC Database Search


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MMsINC code: MMs02739252

Type: Neutral
Formula: C₁₀H₁₃IN₂O₅

SMILES:

IC1=CN(C2CC(O)C(OC2)CO)C(=O)NC1=O

InChI:

InChI=1/C10H13IN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1256 kcal/mol

Physical Properties
Molecular Weight: 368.127 g/mol	logS: -2.26905	SlogP: -0.5658	Reactive groups: 0

Topological Properties
Globularity: 0.281375	Sterimol/B1: 3.46184	Sterimol/B2: 4.45065	Sterimol/B3: 5.02597
Sterimol/B4: 5.23328	Sterimol/L: 11.331

Surface and Volume Properties
Accessible surface: 450.44	Positive charged surface: 248.131	Negative charged surface: 202.309	Volume: 236.875
Hydrophobic surface: 244.655	Hydrophilic surface: 205.785

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

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Ions/Tautomers related molecules: no related molecules available.