MMsINC Database Search


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MMsINC code: MMs01502708

Type: Neutral
Formula: C₁₇H₁₆F₃NO₄

SMILES:

FC(F)(F)c1cc(NC(=O)c2cc(OC)c(OC)cc2OC)ccc1

InChI:

InChI=1/C17H16F3NO4/c1-23-13-9-15(25-3)14(24-2)8-12(13)16(22)21-11-6-4-5-10(7-11)17(18,19)20/h4-9H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.07 kcal/mol

Physical Properties
Molecular Weight: 355.312 g/mol	logS: -4.56256	SlogP: 4.295	Reactive groups: 0

Topological Properties
Globularity: 0.0340273	Sterimol/B1: 2.4155	Sterimol/B2: 3.31222	Sterimol/B3: 3.41058
Sterimol/B4: 9.61164	Sterimol/L: 16.5188

Surface and Volume Properties
Accessible surface: 587.029	Positive charged surface: 374.699	Negative charged surface: 212.33	Volume: 301.25
Hydrophobic surface: 431.592	Hydrophilic surface: 155.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.