MMsINC Database Search


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MMsINC code: MMs01038518

Type: Neutral
Formula: C₁₉H₁₈FNO₅

SMILES:

Fc1ccc(OC(C(=O)N2CC(Oc3c2cccc3)C(OC)=O)C)cc1

InChI:

InChI=1/C19H18FNO5/c1-12(25-14-9-7-13(20)8-10-14)18(22)21-11-17(19(23)24-2)26-16-6-4-3-5-15(16)21/h3-10,12,17H,11H2,1-2H3/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.693 kcal/mol

Physical Properties
Molecular Weight: 359.353 g/mol	logS: -4.55528	SlogP: 2.5602	Reactive groups: 0

Topological Properties
Globularity: 0.046251	Sterimol/B1: 2.38852	Sterimol/B2: 4.5739	Sterimol/B3: 6.5745
Sterimol/B4: 6.65964	Sterimol/L: 15.9315

Surface and Volume Properties
Accessible surface: 598.988	Positive charged surface: 355.344	Negative charged surface: 243.644	Volume: 321.5
Hydrophobic surface: 506.384	Hydrophilic surface: 92.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.