MMsINC Database Search


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MMsINC code: MMs02450639

Type: Neutral
Formula: C₇H₁₂I₂O₄

SMILES:

ICC1OCOC(C(O)CI)C1O

InChI:

InChI=1/C7H12I2O4/c8-1-4(10)7-6(11)5(2-9)12-3-13-7/h4-7,10-11H,1-3H2/t4-,5+,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2374 kcal/mol

Physical Properties
Molecular Weight: 413.977 g/mol	logS: -2.94162	SlogP: 0.3197	Reactive groups: 1

Topological Properties
Globularity: 0.233659	Sterimol/B1: 2.11981	Sterimol/B2: 2.4126	Sterimol/B3: 4.62271
Sterimol/B4: 5.40013	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 433.302	Positive charged surface: 208.952	Negative charged surface: 224.35	Volume: 216.5
Hydrophobic surface: 335.158	Hydrophilic surface: 98.144

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.