MMsINC Database Search


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MMsINC code: MMs00059145

Type: Ionized
Formula: C₉H₇F₂O₃-

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)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7076 kcal/mol

Physical Properties
Molecular Weight: 201.148 g/mol	logS: -2.11553	SlogP: 0.2007	Reactive groups: 1

Topological Properties
Globularity: 0.0879347	Sterimol/B1: 2.73254	Sterimol/B2: 3.37636	Sterimol/B3: 3.58934
Sterimol/B4: 3.86352	Sterimol/L: 11.4693

Surface and Volume Properties
Accessible surface: 354.448	Positive charged surface: 147.52	Negative charged surface: 206.928	Volume: 161.875
Hydrophobic surface: 197.327	Hydrophilic surface: 157.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00059144
APOLLO-ZINC04334626