MMsINC Database Search


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MMsINC code: MMs02360024

Type: Neutral
Formula: C₆H₁₂FNO₂

SMILES:

FCCC(C(N)C(O)=O)C

InChI:

InChI=1/C6H12FNO2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8225 kcal/mol

Physical Properties
Molecular Weight: 149.165 g/mol	logS: -0.20674	SlogP: 0.394	Reactive groups: 1

Topological Properties
Globularity: 0.150896	Sterimol/B1: 2.02033	Sterimol/B2: 2.88439	Sterimol/B3: 2.98877
Sterimol/B4: 5.6929	Sterimol/L: 10.3201

Surface and Volume Properties
Accessible surface: 322.588	Positive charged surface: 207.554	Negative charged surface: 115.034	Volume: 138.625
Hydrophobic surface: 131.773	Hydrophilic surface: 190.815

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.