MMsINC Database Search


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MMsINC code: MMs02404006

Type: Neutral
Formula: C₈H₁₃IO₄

SMILES:

ICC1OC2OC(OC2C1O)(C)C

InChI:

InChI=1/C8H13IO4/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,10H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0181 kcal/mol

Physical Properties
Molecular Weight: 300.092 g/mol	logS: -2.51298	SlogP: 0.6587	Reactive groups: 1

Topological Properties
Globularity: 0.157056	Sterimol/B1: 2.86405	Sterimol/B2: 3.4868	Sterimol/B3: 3.77108
Sterimol/B4: 5.55784	Sterimol/L: 11.1717

Surface and Volume Properties
Accessible surface: 404.046	Positive charged surface: 225.15	Negative charged surface: 178.896	Volume: 196
Hydrophobic surface: 280.909	Hydrophilic surface: 123.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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.