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MMsINC code: MMs03540317

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4 kcal/mol

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

Topological Properties
Globularity: 0.0875594	Sterimol/B1: 3.11033	Sterimol/B2: 3.4837	Sterimol/B3: 4.31279
Sterimol/B4: 4.80868	Sterimol/L: 12.7448

Surface and Volume Properties
Accessible surface: 423.578	Positive charged surface: 231.244	Negative charged surface: 189.168	Volume: 219.25
Hydrophobic surface: 206.327	Hydrophilic surface: 217.251

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

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Parent related molecule:

MMs03540316
PUBCHEM-ZINC06094148