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MMsINC code: MMs01827173

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)=C(C)C)C(C)C

InChI:

InChI=1/C17H22N2O4/c1-10(2)13(16(21)19-14(11(3)4)17(22)23)18-15(20)12-8-6-5-7-9-12/h5-9,11,14H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.306 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.02585	SlogP: 1.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0720981	Sterimol/B1: 2.30105	Sterimol/B2: 5.41311	Sterimol/B3: 5.44677
Sterimol/B4: 5.64292	Sterimol/L: 15.9698

Surface and Volume Properties
Accessible surface: 564.128	Positive charged surface: 339.456	Negative charged surface: 224.673	Volume: 307.125
Hydrophobic surface: 397.928	Hydrophilic surface: 166.2

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01827174
IBS-ZINC02299582