MMsINC Database Search


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MMsINC code: MMs01726857

Type: Neutral
Formula: C₆H₁₁IO₃

SMILES:

IC(C)C1OC(CO1)CO

InChI:

InChI=1/C6H11IO3/c1-4(7)6-9-3-5(2-8)10-6/h4-6,8H,2-3H2,1H3/t4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.612 kcal/mol

Physical Properties
Molecular Weight: 258.055 g/mol	logS: -1.83833	SlogP: 0.9636	Reactive groups: 0

Topological Properties
Globularity: 0.124067	Sterimol/B1: 2.89354	Sterimol/B2: 3.41717	Sterimol/B3: 3.5184
Sterimol/B4: 4.7024	Sterimol/L: 11.049

Surface and Volume Properties
Accessible surface: 357.584	Positive charged surface: 223.451	Negative charged surface: 134.132	Volume: 161
Hydrophobic surface: 266.713	Hydrophilic surface: 90.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.