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MMsINC code: MMs00883687

Type: Ionized
Formula: C₂₁H₁₇FNO₄-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18FNO4/c1-27-21(26)15-4-8-17(9-5-15)23-18(11-13-20(24)25)10-12-19(23)14-2-6-16(22)7-3-14/h2-10,12H,11,13H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8917 kcal/mol

Physical Properties
Molecular Weight: 366.368 g/mol	logS: -4.94402	SlogP: 2.75247	Reactive groups: 0

Topological Properties
Globularity: 0.123825	Sterimol/B1: 3.13463	Sterimol/B2: 3.8009	Sterimol/B3: 7.05061
Sterimol/B4: 8.10963	Sterimol/L: 14.3551

Surface and Volume Properties
Accessible surface: 618.264	Positive charged surface: 352.537	Negative charged surface: 265.728	Volume: 340.5
Hydrophobic surface: 474.456	Hydrophilic surface: 143.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00883686
CHEMDIV-ZINC02621724