MMsINC Database Search


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MMsINC code: MMs00458502

Type: Neutral
Formula: C₆H₁₁FO₅

SMILES:

FC1C(O)C(OC(O)C1O)CO

InChI:

InChI=1/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2-,3-,4+,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9331 kcal/mol

Physical Properties
Molecular Weight: 182.147 g/mol	logS: 0.72372	SlogP: -1.8243	Reactive groups: 0

Topological Properties
Globularity: 0.283056	Sterimol/B1: 3.22588	Sterimol/B2: 3.83006	Sterimol/B3: 3.87703
Sterimol/B4: 4.36764	Sterimol/L: 9.73359

Surface and Volume Properties
Accessible surface: 333.044	Positive charged surface: 250.728	Negative charged surface: 82.3167	Volume: 145
Hydrophobic surface: 123.285	Hydrophilic surface: 209.759

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs00458503
AURORAFEINCHEMIE-ZINC03956761