MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02431894

Type: Ionized
Formula: C₆H₁₀FO₅-

SMILES:

FC1C([O-])C(OCC1O)(O)CO

InChI:

InChI=1/C6H10FO5/c7-4-3(9)1-12-6(11,2-8)5(4)10/h3-5,8-9,11H,1-2H2/q-1/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8952 kcal/mol

Physical Properties
Molecular Weight: 181.139 g/mol	logS: 0.47697	SlogP: -1.3845	Reactive groups: 0

Topological Properties
Globularity: 0.296048	Sterimol/B1: 2.36721	Sterimol/B2: 3.35624	Sterimol/B3: 3.37671
Sterimol/B4: 5.37691	Sterimol/L: 9.2838

Surface and Volume Properties
Accessible surface: 314.353	Positive charged surface: 202.802	Negative charged surface: 111.551	Volume: 140.75
Hydrophobic surface: 152.441	Hydrophilic surface: 161.912

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02431893
NCID-ZINC05046417