MMsINC Database Search


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MMsINC code: MMs01963131

Type: Neutral
Formula: C₁₉H₁₇F₂NO₅

SMILES:

Fc1cc(F)ccc1NC(=O)COc1cc(O)c2c(OC(CC2=O)(C)C)c1

InChI:

InChI=1/C19H17F2NO5/c1-19(2)8-15(24)18-14(23)6-11(7-16(18)27-19)26-9-17(25)22-13-4-3-10(20)5-12(13)21/h3-7,23H,8-9H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.638 kcal/mol

Physical Properties
Molecular Weight: 377.343 g/mol	logS: -4.70017	SlogP: 3.4317	Reactive groups: 0

Topological Properties
Globularity: 0.0267314	Sterimol/B1: 2.36212	Sterimol/B2: 3.1201	Sterimol/B3: 3.78064
Sterimol/B4: 7.02813	Sterimol/L: 19.3472

Surface and Volume Properties
Accessible surface: 606.641	Positive charged surface: 346.15	Negative charged surface: 260.491	Volume: 322.25
Hydrophobic surface: 437.719	Hydrophilic surface: 168.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.