MMsINC Database Search


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MMsINC code: MMs03536932

Type: Neutral
Formula: C₁₁H₁₃IN₂O₆

SMILES:

I\C=C\C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C11H13IN2O6/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5511 kcal/mol

Physical Properties
Molecular Weight: 396.137 g/mol	logS: -1.96208	SlogP: -1.0813	Reactive groups: 0

Topological Properties
Globularity: 0.105062	Sterimol/B1: 3.33193	Sterimol/B2: 3.49673	Sterimol/B3: 4.47728
Sterimol/B4: 4.79284	Sterimol/L: 15.8345

Surface and Volume Properties
Accessible surface: 508.871	Positive charged surface: 276.714	Negative charged surface: 232.158	Volume: 260.875
Hydrophobic surface: 275.886	Hydrophilic surface: 232.985

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.