MMsINC Database Search


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MMsINC code: MMs01726853

Type: Neutral
Formula: C₆H₁₁IO₃

SMILES:

ICCC1OC(CO1)CO

InChI:

InChI=1/C6H11IO3/c7-2-1-6-9-4-5(3-8)10-6/h5-6,8H,1-4H2/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1334 kcal/mol

Physical Properties
Molecular Weight: 258.055 g/mol	logS: -1.71289	SlogP: 0.5453	Reactive groups: 1

Topological Properties
Globularity: 0.0923838	Sterimol/B1: 2.119	Sterimol/B2: 2.89375	Sterimol/B3: 3.24276
Sterimol/B4: 4.73486	Sterimol/L: 12.7303

Surface and Volume Properties
Accessible surface: 377.844	Positive charged surface: 236.675	Negative charged surface: 141.169	Volume: 164.875
Hydrophobic surface: 303.106	Hydrophilic surface: 74.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.