MMsINC Database Search


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

MMsINC code: MMs03416998

Type: Ionized
Formula: C₆H₁₀FO₅-

SMILES:

FCC1(OCC(O)C(O)C1[O-])O

InChI:

InChI=1/C6H10FO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-9,11H,1-2H2/q-1/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2743 kcal/mol

Physical Properties
Molecular Weight: 181.139 g/mol	logS: 0.47697	SlogP: -1.8044	Reactive groups: 1

Topological Properties
Globularity: 0.281356	Sterimol/B1: 2.33388	Sterimol/B2: 3.42662	Sterimol/B3: 3.54947
Sterimol/B4: 5.13325	Sterimol/L: 9.52857

Surface and Volume Properties
Accessible surface: 314.768	Positive charged surface: 195.843	Negative charged surface: 118.925	Volume: 140.5
Hydrophobic surface: 151.35	Hydrophilic surface: 163.418

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:

MMs03416997
PUBCHEM-ZINC05851486