MMsINC Database Search


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MMsINC code: MMs00519064

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1C(C)(C)C(O)(N(CCC(=O)Nc2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C16H22N2O4/c1-11-5-7-12(8-6-11)17-13(19)9-10-18-14(20)22-15(2,3)16(18,4)21/h5-8,21H,9-10H2,1-4H3,(H,17,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8371 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.0701	SlogP: 2.26292	Reactive groups: 0

Topological Properties
Globularity: 0.0482447	Sterimol/B1: 3.0635	Sterimol/B2: 3.48743	Sterimol/B3: 4.47567
Sterimol/B4: 4.6981	Sterimol/L: 17.9126

Surface and Volume Properties
Accessible surface: 557.567	Positive charged surface: 346.425	Negative charged surface: 211.141	Volume: 297.875
Hydrophobic surface: 386.959	Hydrophilic surface: 170.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.