MMsINC Database Search


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MMsINC code: MMs03774292

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3053 kcal/mol

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

Topological Properties
Globularity: 0.120675	Sterimol/B1: 3.19743	Sterimol/B2: 3.414	Sterimol/B3: 4.41244
Sterimol/B4: 4.63366	Sterimol/L: 14.5868

Surface and Volume Properties
Accessible surface: 462.286	Positive charged surface: 255.902	Negative charged surface: 206.384	Volume: 238.25
Hydrophobic surface: 262.668	Hydrophilic surface: 199.618

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.