MMsINC Database Search


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MMsINC code: MMs00059033

Type: Neutral
Formula: C₆H₁₀F₂O₄

SMILES:

FC1C(O)C(O)C(OC1CF)O

InChI:

InChI=1/C6H10F2O4/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,9-11H,1H2/t2-,3+,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3444 kcal/mol

Physical Properties
Molecular Weight: 184.138 g/mol	logS: 0.19749	SlogP: -0.8471	Reactive groups: 1

Topological Properties
Globularity: 0.150784	Sterimol/B1: 2.85749	Sterimol/B2: 3.05198	Sterimol/B3: 4.37298
Sterimol/B4: 4.38559	Sterimol/L: 9.55171

Surface and Volume Properties
Accessible surface: 332.767	Positive charged surface: 215.742	Negative charged surface: 117.025	Volume: 142.625
Hydrophobic surface: 122.979	Hydrophilic surface: 209.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.