MMsINC Database Search


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MMsINC code: MMs02090660

Type: Neutral
Formula: C₂₂H₁₈F₂N₂O₄

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C22H18F2N2O4/c1-3-30-22(29)17-12(2)25-19(18(17)13-7-5-4-6-8-13)20(27)21(28)26-16-10-9-14(23)11-15(16)24/h4-11,25H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.007 kcal/mol

Physical Properties
Molecular Weight: 412.392 g/mol	logS: -6.32103	SlogP: 4.26642	Reactive groups: 0

Topological Properties
Globularity: 0.0466086	Sterimol/B1: 2.17626	Sterimol/B2: 3.98819	Sterimol/B3: 4.9572
Sterimol/B4: 8.14337	Sterimol/L: 19.2324

Surface and Volume Properties
Accessible surface: 675.793	Positive charged surface: 371.319	Negative charged surface: 304.474	Volume: 367
Hydrophobic surface: 542.145	Hydrophilic surface: 133.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.