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MMsINC code: MMs03546698

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

FCC(N)(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6203 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -1.7207	SlogP: 1.46197	Reactive groups: 1

Topological Properties
Globularity: 0.103727	Sterimol/B1: 2.54381	Sterimol/B2: 3.09764	Sterimol/B3: 3.35154
Sterimol/B4: 6.28614	Sterimol/L: 12.8777

Surface and Volume Properties
Accessible surface: 416.75	Positive charged surface: 250.661	Negative charged surface: 163.293	Volume: 214.25
Hydrophobic surface: 227.912	Hydrophilic surface: 188.838

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03546699
PUBCHEM-ZINC06117678