MMsINC Database Search


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MMsINC code: MMs02432444

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8009 kcal/mol

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

Topological Properties
Globularity: 0.110679	Sterimol/B1: 2.773	Sterimol/B2: 3.1421	Sterimol/B3: 3.16567
Sterimol/B4: 3.76983	Sterimol/L: 11.4629

Surface and Volume Properties
Accessible surface: 339.031	Positive charged surface: 214.184	Negative charged surface: 124.847	Volume: 151.625
Hydrophobic surface: 139.008	Hydrophilic surface: 200.023

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.