MMsINC Database Search


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MMsINC code: MMs01347756

Type: Neutral
Formula: C₂₀H₁₉F₂NO₄

SMILES:

Fc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)c1ccc(F)cc1)=O

InChI:

InChI=1/C20H19F2NO4/c1-12(2)18(23-19(25)15-5-3-4-6-16(15)22)20(26)27-11-17(24)13-7-9-14(21)10-8-13/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)=91.3869 kcal/mol

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

Topological Properties
Globularity: 0.0412425	Sterimol/B1: 2.17622	Sterimol/B2: 3.74027	Sterimol/B3: 5.37374
Sterimol/B4: 6.30442	Sterimol/L: 19.689

Surface and Volume Properties
Accessible surface: 626.924	Positive charged surface: 332.042	Negative charged surface: 294.882	Volume: 338
Hydrophobic surface: 503.436	Hydrophilic surface: 123.488

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.