MMsINC Database Search


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MMsINC code: MMs02460641

Type: Neutral
Formula: C₉H₁₇IN₂O₆

SMILES:

ICCNC(=O)NC1C(O)C(O)C(OC1O)CO

InChI:

InChI=1/C9H17IN2O6/c10-1-2-11-9(17)12-5-7(15)6(14)4(3-13)18-8(5)16/h4-8,13-16H,1-3H2,(H2,11,12,17)/t4-,5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3614 kcal/mol

Physical Properties
Molecular Weight: 376.147 g/mol	logS: -0.77465	SlogP: -2.4795	Reactive groups: 1

Topological Properties
Globularity: 0.0671402	Sterimol/B1: 3.23231	Sterimol/B2: 3.50823	Sterimol/B3: 3.71266
Sterimol/B4: 4.37234	Sterimol/L: 17.0066

Surface and Volume Properties
Accessible surface: 512.595	Positive charged surface: 330.74	Negative charged surface: 181.855	Volume: 250.625
Hydrophobic surface: 279.357	Hydrophilic surface: 233.238

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.