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CHEMBRIDGE-ZINC02289643

MMsINC code: MMs00706260

Type: Neutral
Formula: C₂₀H₁₅FN₂O₆

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)/b14-10-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3633 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.346 g/mol	logS: -5.19738	SlogP: 2.344	Reactive groups: 0

Topological Properties
Globularity: 0.102883	Sterimol/B1: 2.27324	Sterimol/B2: 5.3678	Sterimol/B3: 6.19469
Sterimol/B4: 6.20398	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 622.141	Positive charged surface: 331.462	Negative charged surface: 290.679	Volume: 337.625
Hydrophobic surface: 379.638	Hydrophilic surface: 242.503

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00706261
CHEMBRIDGE-ZINC02289643