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CHEMBLOCK-ZINC04686128

MMsINC code: MMs00568549

Type: Ionized
Formula: C₂₁H₂₁FNO₄-

SMILES:

Fc1cc(ccc1)C(=O)NC(CC(=O)[O-])c1ccc(OC2CCCC2)cc1

InChI:

InChI=1/C21H22FNO4/c22-16-5-3-4-15(12-16)21(26)23-19(13-20(24)25)14-8-10-18(11-9-14)27-17-6-1-2-7-17/h3-5,8-12,17,19H,1-2,6-7,13H2,(H,23,26)(H,24,25)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8271 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: 0.0508707	Sterimol/B1: 2.56866	Sterimol/B2: 3.51012	Sterimol/B3: 3.75382
Sterimol/B4: 9.77393	Sterimol/L: 17.8387

Surface and Volume Properties
Accessible surface: 636.965	Positive charged surface: 377.014	Negative charged surface: 259.951	Volume: 350.625
Hydrophobic surface: 529.921	Hydrophilic surface: 107.044

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:

MMs00568548
CHEMBLOCK-ZINC04686128