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MMsINC code: MMs03540319

Type: Ionized
Formula: C₁₂H₁₂FN₂O₃-

SMILES:

FCC(N)(Cc1c2cc(O)ccc2[nH]c1)C(=O)[O-]

InChI:

InChI=1/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0274 kcal/mol

Physical Properties
Molecular Weight: 251.237 g/mol	logS: -1.6192	SlogP: -0.16713	Reactive groups: 1

Topological Properties
Globularity: 0.114209	Sterimol/B1: 2.97231	Sterimol/B2: 3.73775	Sterimol/B3: 4.20119
Sterimol/B4: 5.00496	Sterimol/L: 12.8068

Surface and Volume Properties
Accessible surface: 429.304	Positive charged surface: 239.981	Negative charged surface: 186.28	Volume: 218.25
Hydrophobic surface: 205.518	Hydrophilic surface: 223.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03540318
PUBCHEM-ZINC06094151