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MMsINC code: MMs01701107

Type: Ionized
Formula: C₁₈H₁₄FN₂O₄-

SMILES:

Fc1ccc(N2C(=O)C(Nc3ccc(cc3)CC(=O)[O-])CC2=O)cc1

InChI:

InChI=1/C18H15FN2O4/c19-12-3-7-14(8-4-12)21-16(22)10-15(18(21)25)20-13-5-1-11(2-6-13)9-17(23)24/h1-8,15,20H,9-10H2,(H,23,24)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7583 kcal/mol

Physical Properties
Molecular Weight: 341.318 g/mol	logS: -4.07615	SlogP: 0.86207	Reactive groups: 0

Topological Properties
Globularity: 0.0673409	Sterimol/B1: 2.52419	Sterimol/B2: 4.63906	Sterimol/B3: 4.73125
Sterimol/B4: 5.55738	Sterimol/L: 16.1884

Surface and Volume Properties
Accessible surface: 566.668	Positive charged surface: 278.236	Negative charged surface: 288.432	Volume: 302.625
Hydrophobic surface: 406.411	Hydrophilic surface: 160.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01701106
ENAMINE-ZINC06831313