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ASINEX-ZINC00915807

MMsINC code: MMs00218332

Type: Ionized
Formula: C₂₁H₁₄FN₂O₅-

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)c1occc1)/C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H15FN2O5/c22-15-8-6-13(7-9-15)11-17(24-20(26)18-5-2-10-29-18)19(25)23-16-4-1-3-14(12-16)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/p-1/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.942 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.35 g/mol	logS: -6.14311	SlogP: 2.1918	Reactive groups: 0

Topological Properties
Globularity: 0.0335623	Sterimol/B1: 3.54652	Sterimol/B2: 3.64968	Sterimol/B3: 5.3146
Sterimol/B4: 6.5715	Sterimol/L: 17.7547

Surface and Volume Properties
Accessible surface: 641.794	Positive charged surface: 301.117	Negative charged surface: 340.677	Volume: 348.375
Hydrophobic surface: 493.843	Hydrophilic surface: 147.951

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

MMs00218331
ASINEX-ZINC00915807