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MMsINC code: MMs02616970

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1ncccc1

InChI:

InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-10-11(9-13(18)14(19)20)8-12-6-4-5-7-17-12/h4-7,11,13H,8-10H2,1-3H3,(H,19,20)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4482 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.8625	SlogP: 2.33427	Reactive groups: 0

Topological Properties
Globularity: 0.0975857	Sterimol/B1: 2.29731	Sterimol/B2: 4.63635	Sterimol/B3: 4.9196
Sterimol/B4: 7.03067	Sterimol/L: 14.4371

Surface and Volume Properties
Accessible surface: 563.154	Positive charged surface: 387.723	Negative charged surface: 175.431	Volume: 297
Hydrophobic surface: 413.089	Hydrophilic surface: 150.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02616971
PEPTECH-ZINC04222933