MMsINC Database Search


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MMsINC code: MMs00274420

Type: Ionized
Formula: C₁₀H₉F₂O₄-

SMILES:

FC(F)Oc1ccc(cc1OCC)C(=O)[O-]

InChI:

InChI=1/C10H10F2O4/c1-2-15-8-5-6(9(13)14)3-4-7(8)16-10(11)12/h3-5,10H,2H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2679 kcal/mol

Physical Properties
Molecular Weight: 231.174 g/mol	logS: -2.12657	SlogP: 1.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0371311	Sterimol/B1: 2.59418	Sterimol/B2: 2.59549	Sterimol/B3: 5.41506
Sterimol/B4: 6.24005	Sterimol/L: 11.1991

Surface and Volume Properties
Accessible surface: 414.132	Positive charged surface: 214.196	Negative charged surface: 199.936	Volume: 192.125
Hydrophobic surface: 216.12	Hydrophilic surface: 198.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00274419
ASINEX-ZINC02534246