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CHEMBRIDGE-ZINC02289643

MMsINC code: MMs00706261

Type: Ionized
Formula: C₂₀H₁₄FN₂O₆-

SMILES:

Fc1ccccc1N1C(=O)\C(=C/c2ccc(OC(C(=O)[O-])C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C20H15FN2O6/c1-11(19(26)27)29-13-8-6-12(7-9-13)10-14-17(24)22-20(28)23(18(14)25)16-5-3-2-4-15(16)21/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b14-10-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6018 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.338 g/mol	logS: -5.45783	SlogP: 1.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0672535	Sterimol/B1: 2.47088	Sterimol/B2: 4.7861	Sterimol/B3: 4.91175
Sterimol/B4: 7.65756	Sterimol/L: 15.1783

Surface and Volume Properties
Accessible surface: 615.688	Positive charged surface: 306.568	Negative charged surface: 309.12	Volume: 339.375
Hydrophobic surface: 380.976	Hydrophilic surface: 234.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00706260
CHEMBRIDGE-ZINC02289643