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MMsINC code: MMs00052047

Type: Neutral
Formula: C₉H₈F₂O₃

SMILES:

FC(F)(C(O)C(O)=O)c1ccccc1

InChI:

InChI=1/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3518 kcal/mol

Physical Properties
Molecular Weight: 202.156 g/mol	logS: -1.85508	SlogP: 1.5354	Reactive groups: 1

Topological Properties
Globularity: 0.073706	Sterimol/B1: 2.8547	Sterimol/B2: 3.24705	Sterimol/B3: 3.58498
Sterimol/B4: 3.68576	Sterimol/L: 11.8708

Surface and Volume Properties
Accessible surface: 361.638	Positive charged surface: 168.493	Negative charged surface: 193.145	Volume: 166.125
Hydrophobic surface: 191.11	Hydrophilic surface: 170.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00052048
APOLLO-ZINC02386506