MMsINC Database Search


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MMsINC code: MMs02450641

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)=51.2053 kcal/mol

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

Topological Properties
Globularity: 0.201053	Sterimol/B1: 2.43308	Sterimol/B2: 2.64786	Sterimol/B3: 3.69605
Sterimol/B4: 6.0071	Sterimol/L: 14.03

Surface and Volume Properties
Accessible surface: 431.238	Positive charged surface: 200.184	Negative charged surface: 231.055	Volume: 216.25
Hydrophobic surface: 328.164	Hydrophilic surface: 103.074

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.