MMsINC Database Search


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MMsINC code: MMs02506210

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3467 kcal/mol

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

Topological Properties
Globularity: 0.186251	Sterimol/B1: 2.19137	Sterimol/B2: 3.10835	Sterimol/B3: 5.21447
Sterimol/B4: 6.33522	Sterimol/L: 12.2425

Surface and Volume Properties
Accessible surface: 454.861	Positive charged surface: 251.767	Negative charged surface: 175.892	Volume: 224.875
Hydrophobic surface: 187.616	Hydrophilic surface: 267.245

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.