MMsINC Database Search


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MMsINC code: MMs02422731

Type: Neutral
Formula: C₁₄H₁₅F₃N₂O₇

SMILES:

FC(F)(F)C1=CN(C2OC(COC(=O)C)C(OC(=O)C)C2)C(=O)NC1=O

InChI:

InChI=1/C14H15F3N2O7/c1-6(20)24-5-10-9(25-7(2)21)3-11(26-10)19-4-8(14(15,16)17)12(22)18-13(19)23/h4,9-11H,3,5H2,1-2H3,(H,18,22,23)/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8605 kcal/mol

Physical Properties
Molecular Weight: 380.275 g/mol	logS: -2.60468	SlogP: 1.0141	Reactive groups: 0

Topological Properties
Globularity: 0.111903	Sterimol/B1: 2.25213	Sterimol/B2: 2.99348	Sterimol/B3: 4.65623
Sterimol/B4: 11.1888	Sterimol/L: 14.6922

Surface and Volume Properties
Accessible surface: 593.75	Positive charged surface: 303.97	Negative charged surface: 289.78	Volume: 293
Hydrophobic surface: 297.116	Hydrophilic surface: 296.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.