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MMsINC code: MMs02616955

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1ncccc1)C(O)=O

InChI:

InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-10-6-8-16(18,13(19)20)11-12-7-4-5-9-17-12/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9946 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -1.98794	SlogP: 2.47837	Reactive groups: 0

Topological Properties
Globularity: 0.145804	Sterimol/B1: 2.16513	Sterimol/B2: 2.81621	Sterimol/B3: 5.61285
Sterimol/B4: 6.97984	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 538.585	Positive charged surface: 389.684	Negative charged surface: 148.901	Volume: 298.125
Hydrophobic surface: 420.26	Hydrophilic surface: 118.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02616956
PEPTECH-ZINC04222923