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IBS-ZINC04940537

MMsINC code: MMs01908658

Type: Ionized
Formula: C₂₀H₁₅FNO₅-

SMILES:

Fc1ccc(cc1)C1N(CC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H16FNO5/c1-11-2-4-13(5-3-11)18(25)16-17(12-6-8-14(21)9-7-12)22(10-15(23)24)20(27)19(16)26/h2-9,16-17H,10H2,1H3,(H,23,24)/p-1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4258 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.34 g/mol	logS: -4.78613	SlogP: 0.93102	Reactive groups: 0

Topological Properties
Globularity: 0.231634	Sterimol/B1: 3.66529	Sterimol/B2: 4.00141	Sterimol/B3: 6.00943
Sterimol/B4: 7.18895	Sterimol/L: 14.1972

Surface and Volume Properties
Accessible surface: 568.756	Positive charged surface: 273.387	Negative charged surface: 295.369	Volume: 327.75
Hydrophobic surface: 382.985	Hydrophilic surface: 185.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01908651
IBS-ZINC04940537