MMsINC Database Search


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MMsINC code: MMs02501359

Type: Neutral
Formula: C₁₂H₁₅F₃N₂O₆

SMILES:

FC(F)(F)COCC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H15F3N2O6/c13-12(14,15)5-22-4-6-2-17(11(21)16-10(6)20)9-1-7(19)8(3-18)23-9/h2,7-9,18-19H,1,3-5H2,(H,16,20,21)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7456 kcal/mol

Physical Properties
Molecular Weight: 340.254 g/mol	logS: -1.51118	SlogP: -0.1109	Reactive groups: 0

Topological Properties
Globularity: 0.102254	Sterimol/B1: 4.18657	Sterimol/B2: 4.32781	Sterimol/B3: 4.60302
Sterimol/B4: 5.03169	Sterimol/L: 15.0019

Surface and Volume Properties
Accessible surface: 531.731	Positive charged surface: 307.296	Negative charged surface: 224.435	Volume: 263.25
Hydrophobic surface: 206.725	Hydrophilic surface: 325.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.