MMsINC Database Search


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MMsINC code: MMs01712577

Type: Neutral
Formula: C₁₉H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(ccc1)CN1C(=O)C(NC1=O)(C)c1cc2OCOc2cc1

InChI:

InChI=1/C19H15F3N2O4/c1-18(12-5-6-14-15(8-12)28-10-27-14)16(25)24(17(26)23-18)9-11-3-2-4-13(7-11)19(20,21)22/h2-8H,9-10H2,1H3,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3926 kcal/mol

Physical Properties
Molecular Weight: 392.333 g/mol	logS: -4.90915	SlogP: 4.2907	Reactive groups: 0

Topological Properties
Globularity: 0.0817453	Sterimol/B1: 2.19117	Sterimol/B2: 3.86713	Sterimol/B3: 5.1395
Sterimol/B4: 6.01029	Sterimol/L: 17.4612

Surface and Volume Properties
Accessible surface: 583.424	Positive charged surface: 295.311	Negative charged surface: 288.113	Volume: 320.75
Hydrophobic surface: 330.804	Hydrophilic surface: 252.62

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