MMsINC Database Search


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MMsINC code: MMs02432447

Type: Neutral
Formula: C₆H₁₂F₂O₄

SMILES:

FCC(O)C(O)C(O)C(O)CF

InChI:

InChI=1/C6H12F2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9751 kcal/mol

Physical Properties
Molecular Weight: 186.154 g/mol	logS: 0.57224	SlogP: -1.631	Reactive groups: 1

Topological Properties
Globularity: 0.157229	Sterimol/B1: 2.82111	Sterimol/B2: 3.22849	Sterimol/B3: 3.29215
Sterimol/B4: 3.4843	Sterimol/L: 11.4771

Surface and Volume Properties
Accessible surface: 343.735	Positive charged surface: 210.1	Negative charged surface: 133.635	Volume: 152.375
Hydrophobic surface: 131.031	Hydrophilic surface: 212.704

Pharmacophoric Properties
Hydrogen bond donors: 4	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.