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ASINEX-ZINC04817576

MMsINC code: MMs00373819

Type: Ionized
Formula: C₁₉H₁₆FN₂O₆-

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(OC)c(NC(=O)\C=C\C(=O)[O-])cc1OC

InChI:

InChI=1/C19H17FN2O6/c1-27-15-10-14(22-19(26)11-4-3-5-12(20)8-11)16(28-2)9-13(15)21-17(23)6-7-18(24)25/h3-10H,1-2H3,(H,21,23)(H,22,26)(H,24,25)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3009 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.343 g/mol	logS: -4.71481	SlogP: 1.3398	Reactive groups: 0

Topological Properties
Globularity: 0.0125933	Sterimol/B1: 2.29899	Sterimol/B2: 2.61046	Sterimol/B3: 2.94783
Sterimol/B4: 9.5607	Sterimol/L: 20.7348

Surface and Volume Properties
Accessible surface: 658.905	Positive charged surface: 383.434	Negative charged surface: 275.472	Volume: 338.125
Hydrophobic surface: 462.463	Hydrophilic surface: 196.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00373818
ASINEX-ZINC04817576