MMsINC Database Search


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MMsINC code: MMs01830925

Type: Neutral
Formula: C₁₉H₁₈F₄N₂O₄

SMILES:

Fc1cc(NC(=O)NC(Oc2ccccc2)(C(OCC)=O)C(F)(F)F)c(cc1)C

InChI:

InChI=1/C19H18F4N2O4/c1-3-28-16(26)18(19(21,22)23,29-14-7-5-4-6-8-14)25-17(27)24-15-11-13(20)10-9-12(15)2/h4-11H,3H2,1-2H3,(H2,24,25,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.41 kcal/mol

Physical Properties
Molecular Weight: 414.355 g/mol	logS: -5.60269	SlogP: 4.57622	Reactive groups: 1

Topological Properties
Globularity: 0.168551	Sterimol/B1: 2.38435	Sterimol/B2: 3.53989	Sterimol/B3: 5.85011
Sterimol/B4: 9.30131	Sterimol/L: 15.718

Surface and Volume Properties
Accessible surface: 611.596	Positive charged surface: 311.099	Negative charged surface: 300.497	Volume: 343.125
Hydrophobic surface: 462.951	Hydrophilic surface: 148.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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.