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CHEMBLOCK-ZINC04580871

MMsINC code: MMs00559343

Type: Ionized
Formula: C₂₀H₂₁FNO₄-

SMILES:

Fc1ccc(cc1)CC(=O)NC(CC(=O)[O-])c1ccc(OC(C)C)cc1

InChI:

InChI=1/C20H22FNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6454 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.389 g/mol	logS: -4.49837	SlogP: 2.24837	Reactive groups: 0

Topological Properties
Globularity: 0.0952332	Sterimol/B1: 3.56362	Sterimol/B2: 3.92419	Sterimol/B3: 4.15984
Sterimol/B4: 9.9444	Sterimol/L: 14.6673

Surface and Volume Properties
Accessible surface: 642.79	Positive charged surface: 359.875	Negative charged surface: 282.914	Volume: 343.625
Hydrophobic surface: 478.068	Hydrophilic surface: 164.722

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:

MMs00559342
CHEMBLOCK-ZINC04580871