MMsINC Database Search


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MMsINC code: MMs00049458

Type: Neutral
Formula: C₄H₈FNO₂

SMILES:

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

InChI:

InChI=1/C4H8FNO2/c1-2(5)3(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1253 kcal/mol

Physical Properties
Molecular Weight: 121.111 g/mol	logS: 0.07136	SlogP: 0.1762	Reactive groups: 1

Topological Properties
Globularity: 0.181208	Sterimol/B1: 2.73344	Sterimol/B2: 2.96482	Sterimol/B3: 3.24319
Sterimol/B4: 4.13183	Sterimol/L: 8.86889

Surface and Volume Properties
Accessible surface: 275.674	Positive charged surface: 166.56	Negative charged surface: 109.114	Volume: 105.125
Hydrophobic surface: 84.8659	Hydrophilic surface: 190.8081

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.