MMsINC Database Search


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MMsINC code: MMs03384332

Type: Tautomer
Formula: C₂₁H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1-n1c(C)c(cc1C)\C=C\1/N=C(C)C(C(OC)=O)C/1=O

InChI:

InChI=1/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-10,18H,1-4H3/b16-10-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.682 kcal/mol

Physical Properties
Molecular Weight: 404.388 g/mol	logS: -4.85255	SlogP: 4.59814	Reactive groups: 1

Topological Properties
Globularity: 0.0852249	Sterimol/B1: 2.19161	Sterimol/B2: 4.09519	Sterimol/B3: 4.41309
Sterimol/B4: 6.96749	Sterimol/L: 18.3602

Surface and Volume Properties
Accessible surface: 628.745	Positive charged surface: 361.364	Negative charged surface: 267.381	Volume: 358.5
Hydrophobic surface: 481.37	Hydrophilic surface: 147.375

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03384331
PUBCHEM-ZINC05783518