MMsINC Database Search


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MMsINC code: MMs03343644

Type: Neutral
Formula: C₅H₉F₂NO₂

SMILES:

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

InChI:

InChI=1/C5H9F2NO2/c1-2(4(6)7)3(8)5(9)10/h2-4H,8H2,1H3,(H,9,10)/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7437 kcal/mol

Physical Properties
Molecular Weight: 153.128 g/mol	logS: -0.20939	SlogP: 0.7194	Reactive groups: 0

Topological Properties
Globularity: 0.191551	Sterimol/B1: 1.99534	Sterimol/B2: 2.85474	Sterimol/B3: 2.99424
Sterimol/B4: 5.66995	Sterimol/L: 8.95808

Surface and Volume Properties
Accessible surface: 301.334	Positive charged surface: 176.399	Negative charged surface: 124.936	Volume: 126.125
Hydrophobic surface: 84.4326	Hydrophilic surface: 216.9014

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

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.