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MMsINC code: MMs01732743

Type: Neutral
Formula: C₉H₈F₄O₄

SMILES:

FC(F)(COCc1oc(cc1)C(O)=O)C(F)F

InChI:

InChI=1/C9H8F4O4/c10-8(11)9(12,13)4-16-3-5-1-2-6(17-5)7(14)15/h1-2,8H,3-4H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2707 kcal/mol

Physical Properties
Molecular Weight: 256.151 g/mol	logS: -2.60642	SlogP: 3.501	Reactive groups: 0

Topological Properties
Globularity: 0.0875307	Sterimol/B1: 2.40824	Sterimol/B2: 2.69276	Sterimol/B3: 3.92232
Sterimol/B4: 5.6597	Sterimol/L: 13.2798

Surface and Volume Properties
Accessible surface: 434.853	Positive charged surface: 196.292	Negative charged surface: 238.562	Volume: 187.625
Hydrophobic surface: 173.238	Hydrophilic surface: 261.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01732744
IBS-ZINC00214628