MMsINC Database Search


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MMsINC code: MMs02827449

Type: Neutral
Formula: C₁₅H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1cc(ccc1)CC1NC(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C15H15F3N2O4/c1-2-24-12(21)8-20-13(22)11(19-14(20)23)7-9-4-3-5-10(6-9)15(16,17)18/h3-6,11H,2,7-8H2,1H3,(H,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4394 kcal/mol

Physical Properties
Molecular Weight: 344.289 g/mol	logS: -3.65579	SlogP: 2.04287	Reactive groups: 1

Topological Properties
Globularity: 0.0634929	Sterimol/B1: 2.48394	Sterimol/B2: 4.30015	Sterimol/B3: 4.41829
Sterimol/B4: 5.10355	Sterimol/L: 18.0131

Surface and Volume Properties
Accessible surface: 560.282	Positive charged surface: 290.791	Negative charged surface: 269.492	Volume: 284.375
Hydrophobic surface: 297.368	Hydrophilic surface: 262.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.