MMsINC Database Search


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MMsINC code: MMs02119303

Type: Neutral
Formula: C₉H₉F₂NO₂

SMILES:

Fc1cc(cc(F)c1)C(N)CC(O)=O

InChI:

InChI=1/C9H9F2NO2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3816 kcal/mol

Physical Properties
Molecular Weight: 201.172 g/mol	logS: -1.51752	SlogP: 1.5348	Reactive groups: 0

Topological Properties
Globularity: 0.128579	Sterimol/B1: 2.6377	Sterimol/B2: 3.13955	Sterimol/B3: 3.41121
Sterimol/B4: 4.95414	Sterimol/L: 12.1373

Surface and Volume Properties
Accessible surface: 371.395	Positive charged surface: 196.849	Negative charged surface: 174.545	Volume: 167.875
Hydrophobic surface: 229.609	Hydrophilic surface: 141.786

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: no related molecules available.