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MMsINC code: MMs00306344

Type: Neutral
Formula: C₁₂H₁₄FNO₃

SMILES:

Fc1cc(C(O)=O)c(cc1N1CCOCC1)C

InChI:

InChI=1/C12H14FNO3/c1-8-6-11(14-2-4-17-5-3-14)10(13)7-9(8)12(15)16/h6-7H,2-5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.812 kcal/mol

Physical Properties
Molecular Weight: 239.246 g/mol	logS: -2.34207	SlogP: 1.66892	Reactive groups: 0

Topological Properties
Globularity: 0.111093	Sterimol/B1: 2.23561	Sterimol/B2: 3.51877	Sterimol/B3: 3.66952
Sterimol/B4: 6.45048	Sterimol/L: 12.9636

Surface and Volume Properties
Accessible surface: 432.466	Positive charged surface: 304.068	Negative charged surface: 128.398	Volume: 216.875
Hydrophobic surface: 322.78	Hydrophilic surface: 109.686

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

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

MMs00306345
ASINEX-ZINC04127047