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MMsINC code: MMs03334580

Type: Ionized
Formula: C₁₇H₁₂FN₂O₃-

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2cc(ccc2[nH]c1C(=O)[O-])C

InChI:

InChI=1/C17H13FN2O3/c1-9-2-7-13-12(8-9)14(15(19-13)17(22)23)20-16(21)10-3-5-11(18)6-4-10/h2-8,19H,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9801 kcal/mol

Physical Properties
Molecular Weight: 311.292 g/mol	logS: -4.79644	SlogP: 2.23122	Reactive groups: 0

Topological Properties
Globularity: 0.0146151	Sterimol/B1: 2.05303	Sterimol/B2: 2.45563	Sterimol/B3: 2.77669
Sterimol/B4: 9.29186	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 517.288	Positive charged surface: 253.661	Negative charged surface: 258.985	Volume: 275.75
Hydrophobic surface: 385.441	Hydrophilic surface: 131.847

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

search links for this molecule:

Parent related molecule:

MMs03334579
PUBCHEM-ZINC05647771