MMsINC Database Search


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MMsINC code: MMs00052038

Type: Neutral
Formula: C₉H₉F₂NO₂

SMILES:

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

InChI:

InChI=1/C9H9F2NO2/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5142 kcal/mol

Physical Properties
Molecular Weight: 201.172 g/mol	logS: -1.74898	SlogP: 1.5018	Reactive groups: 1

Topological Properties
Globularity: 0.0833925	Sterimol/B1: 2.92165	Sterimol/B2: 3.35418	Sterimol/B3: 3.5772
Sterimol/B4: 3.64319	Sterimol/L: 11.8718

Surface and Volume Properties
Accessible surface: 364.018	Positive charged surface: 177.586	Negative charged surface: 186.432	Volume: 170.5
Hydrophobic surface: 186.103	Hydrophilic surface: 177.915

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

MMs00052039
APOLLO-ZINC02386498