MMsINC Database Search


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MMsINC code: MMs01315318

Type: Neutral
Formula: C₂₀H₁₉F₂NO₄

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C

InChI:

InChI=1/C20H19F2NO4/c1-12(2)18(23-19(25)14-5-9-16(22)10-6-14)20(26)27-11-17(24)13-3-7-15(21)8-4-13/h3-10,12,18H,11H2,1-2H3,(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3621 kcal/mol

Physical Properties
Molecular Weight: 375.371 g/mol	logS: -5.35914	SlogP: 3.1453	Reactive groups: 0

Topological Properties
Globularity: 0.0239989	Sterimol/B1: 2.31839	Sterimol/B2: 2.64179	Sterimol/B3: 3.64266
Sterimol/B4: 7.64109	Sterimol/L: 19.7286

Surface and Volume Properties
Accessible surface: 625.979	Positive charged surface: 329.487	Negative charged surface: 296.492	Volume: 338.375
Hydrophobic surface: 509.205	Hydrophilic surface: 116.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.