MMsINC Database Search


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MMsINC code: MMs02506205

Type: Neutral
Formula: C₁₁H₁₄F₂N₂O₄

SMILES:

FC1(F)C(CO)C(CO)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H14F2N2O4/c1-5-2-15(10(19)14-9(5)18)8-6(3-16)7(4-17)11(8,12)13/h2,6-8,16-17H,3-4H2,1H3,(H,14,18,19)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0142 kcal/mol

Physical Properties
Molecular Weight: 276.239 g/mol	logS: -0.92377	SlogP: 0.0964	Reactive groups: 0

Topological Properties
Globularity: 0.296691	Sterimol/B1: 3.39035	Sterimol/B2: 3.56561	Sterimol/B3: 4.08156
Sterimol/B4: 5.45438	Sterimol/L: 10.5516

Surface and Volume Properties
Accessible surface: 417.089	Positive charged surface: 194.46	Negative charged surface: 167.882	Volume: 217.25
Hydrophobic surface: 167.658	Hydrophilic surface: 249.431

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.