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MMsINC code: MMs01762012

Type: Neutral
Formula: C₁₉H₁₃FN₂O₆

SMILES:

Fc1ccccc1N1C(=O)\C(=C\c2ccccc2OCC(O)=O)\C(=O)NC1=O

InChI:

InChI=1/C19H13FN2O6/c20-13-6-2-3-7-14(13)22-18(26)12(17(25)21-19(22)27)9-11-5-1-4-8-15(11)28-10-16(23)24/h1-9H,10H2,(H,23,24)(H,21,25,27)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8835 kcal/mol

Physical Properties
Molecular Weight: 384.319 g/mol	logS: -4.87017	SlogP: 1.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0542753	Sterimol/B1: 2.56368	Sterimol/B2: 2.90589	Sterimol/B3: 4.11071
Sterimol/B4: 9.30565	Sterimol/L: 16.1116

Surface and Volume Properties
Accessible surface: 600.485	Positive charged surface: 322.282	Negative charged surface: 278.203	Volume: 320.625
Hydrophobic surface: 375.402	Hydrophilic surface: 225.083

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

MMs01762013
IBS-ZINC01168213