MMsINC Database Search


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MMsINC code: MMs03206775

Type: Ionized
Formula: C₆H₉F₂O₅-

SMILES:

FC1(F)OC(CO)C(O)C(O)C1[O-]

InChI:

InChI=1/C6H9F2O5/c7-6(8)5(12)4(11)3(10)2(1-9)13-6/h2-5,9-11H,1H2/q-1/t2-,3-,4+,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9659 kcal/mol

Physical Properties
Molecular Weight: 199.129 g/mol	logS: 0.09732	SlogP: -1.0889	Reactive groups: 0

Topological Properties
Globularity: 0.159863	Sterimol/B1: 2.7286	Sterimol/B2: 3.16719	Sterimol/B3: 3.64331
Sterimol/B4: 4.97488	Sterimol/L: 10.1609

Surface and Volume Properties
Accessible surface: 326.649	Positive charged surface: 164.655	Negative charged surface: 161.994	Volume: 143.875
Hydrophobic surface: 105.112	Hydrophilic surface: 221.537

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:

MMs03206774
PUBCHEM-ZINC05131868