MMsINC Database Search


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MMsINC code: MMs02501385

Type: Neutral
Formula: C₁₂H₁₄F₄N₂O₅

SMILES:

FC1CC(OC1CO)N1C=C(COCC(F)(F)F)C(=O)NC1=O

InChI:

InChI=1/C12H14F4N2O5/c13-7-1-9(23-8(7)3-19)18-2-6(10(20)17-11(18)21)4-22-5-12(14,15)16/h2,7-9,19H,1,3-5H2,(H,17,20,21)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5729 kcal/mol

Physical Properties
Molecular Weight: 342.245 g/mol	logS: -2.03741	SlogP: 1.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0686428	Sterimol/B1: 2.83994	Sterimol/B2: 3.69815	Sterimol/B3: 4.99702
Sterimol/B4: 6.64974	Sterimol/L: 12.4761

Surface and Volume Properties
Accessible surface: 512.466	Positive charged surface: 288.26	Negative charged surface: 224.206	Volume: 258.625
Hydrophobic surface: 209.441	Hydrophilic surface: 303.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.