MMsINC Database Search


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MMsINC code: MMs00059077

Type: Ionized
Formula: C₆H₁₁FNO₂-

SMILES:

FC(C(N)C(=O)[O-])CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8611 kcal/mol

Physical Properties
Molecular Weight: 148.157 g/mol	logS: -0.90608	SlogP: -0.3783	Reactive groups: 1

Topological Properties
Globularity: 0.0886859	Sterimol/B1: 2.70574	Sterimol/B2: 2.97989	Sterimol/B3: 3.15138
Sterimol/B4: 3.97469	Sterimol/L: 11.6049

Surface and Volume Properties
Accessible surface: 332.069	Positive charged surface: 203.552	Negative charged surface: 128.517	Volume: 137.125
Hydrophobic surface: 153.483	Hydrophilic surface: 178.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00059076
APOLLO-ZINC04334533