MMsINC Database Search


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MMsINC code: MMs01762251

Type: Neutral
Formula: C₁₉H₁₅FN₂O₅

SMILES:

Fc1ccc(cc1)CCN1C(=O)\C(=C/c2cc(O)c(O)cc2)\C(=O)NC1=O

InChI:

InChI=1/C19H15FN2O5/c20-13-4-1-11(2-5-13)7-8-22-18(26)14(17(25)21-19(22)27)9-12-3-6-15(23)16(24)10-12/h1-6,9-10,23-24H,7-8H2,(H,21,25,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0813 kcal/mol

Physical Properties
Molecular Weight: 370.336 g/mol	logS: -4.10556	SlogP: 1.94137	Reactive groups: 0

Topological Properties
Globularity: 0.0272614	Sterimol/B1: 2.61314	Sterimol/B2: 3.1141	Sterimol/B3: 3.21112
Sterimol/B4: 5.91848	Sterimol/L: 19.6196

Surface and Volume Properties
Accessible surface: 590.114	Positive charged surface: 333.958	Negative charged surface: 256.155	Volume: 318.25
Hydrophobic surface: 377.286	Hydrophilic surface: 212.828

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.