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CHEMBLOCK-ZINC04653996

MMsINC code: MMs00568218

Type: Ionized
Formula: C₂₁H₂₁FNO₄-

SMILES:

Fc1ccccc1C(=O)NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1

InChI:

InChI=1/C21H22FNO4/c22-18-8-4-3-7-17(18)21(26)23-19(13-20(24)25)14-9-11-16(12-10-14)27-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,23,26)(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7448 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.4 g/mol	logS: -4.7384	SlogP: 2.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0653709	Sterimol/B1: 2.6605	Sterimol/B2: 3.09875	Sterimol/B3: 5.30545
Sterimol/B4: 8.16987	Sterimol/L: 17.9773

Surface and Volume Properties
Accessible surface: 635.24	Positive charged surface: 379.534	Negative charged surface: 255.706	Volume: 348.375
Hydrophobic surface: 522.866	Hydrophilic surface: 112.374

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:

MMs00568217
CHEMBLOCK-ZINC04653996