MMsINC Database Search


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MMsINC code: MMs00052449

Type: Neutral
Formula: C₁₃H₁₃F₃N₂O₄

SMILES:

FC(F)(F)C(=O)NC(CC(=O)N)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C13H13F3N2O4/c1-22-11(20)8-4-2-7(3-5-8)9(6-10(17)19)18-12(21)13(14,15)16/h2-5,9H,6H2,1H3,(H2,17,19)(H,18,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3643 kcal/mol

Physical Properties
Molecular Weight: 318.251 g/mol	logS: -3.15621	SlogP: 1.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0951511	Sterimol/B1: 2.56	Sterimol/B2: 4.17956	Sterimol/B3: 4.44736
Sterimol/B4: 6.75679	Sterimol/L: 14.8726

Surface and Volume Properties
Accessible surface: 522.47	Positive charged surface: 279.354	Negative charged surface: 243.116	Volume: 256.625
Hydrophobic surface: 241.113	Hydrophilic surface: 281.357

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.