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IBS-ZINC05218992

MMsINC code: MMs01932458

Type: Ionized
Formula: C₁₉H₁₃FN₃O₅-

SMILES:

Fc1ccc(cc1)CN1C(=O)\C(=C\Nc2ccccc2C(=O)[O-])\C(=O)NC1=O

InChI:

InChI=1/C19H14FN3O5/c20-12-7-5-11(6-8-12)10-23-17(25)14(16(24)22-19(23)28)9-21-15-4-2-1-3-13(15)18(26)27/h1-9,21H,10H2,(H,26,27)(H,22,24,28)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2769 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.327 g/mol	logS: -4.58749	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0679161	Sterimol/B1: 3.25325	Sterimol/B2: 3.83406	Sterimol/B3: 4.11438
Sterimol/B4: 6.75805	Sterimol/L: 16.6802

Surface and Volume Properties
Accessible surface: 588.505	Positive charged surface: 285.679	Negative charged surface: 302.826	Volume: 325.5
Hydrophobic surface: 384.69	Hydrophilic surface: 203.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01932457
IBS-ZINC05218992